2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

C119H179N25O21S5 — CID 163772372

About 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (PubChem CID 163772372) has the molecular formula C119H179N25O21S5 and a molecular weight of 2456.23 g/mol. Its IUPAC name is 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
• PubChem CID: 163772372
• Molecular Formula: C119H179N25O21S5
• Molecular Weight: 2456.23 g/mol
• Exact Mass: 2454.23
• IUPAC Name: 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
• SMILES: COCNc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCNCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(NC(C)C)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C25H38N6O4S.C24H37N5O4S.C24H34N4O4S.C23H35N5O5S.C23H35N5O4S/c1-34-22-17-20-21(18-23(22)35-14-4-11-30-9-2-3-10-30)28-25(31-12-7-26-8-13-31)29-24(20)27-19-5-15-36(32,33)16-6-19;1-17(2)25-24-27-20-16-22(33-12-6-11-29-9-4-5-10-29)21(32-3)15-19(20)23(28-24)26-18-7-13-34(30,31)14-8-18;1-31-21-15-19-20(16-22(21)32-12-4-11-28-9-2-3-10-28)26-23(17-5-6-17)27-24(19)25-18-7-13-33(29,30)14-8-18;1-31-16-24-23-26-19-15-21(33-11-5-10-28-8-3-4-9-28)20(32-2)14-18(19)22(27-23)25-17-6-12-34(29,30)13-7-17;1-27(2)23-25-19-16-21(32-12-6-11-28-9-4-5-10-28)20(31-3)15-18(19)22(26-23)24-17-7-13-33(29,30)14-8-17/h17-19,26H,2-16H2,1H3,(H,27,28,29);15-18H,4-14H2,1-3H3,(H2,25,26,27,28);15-18H,2-14H2,1H3,(H,25,26,27);14-15,17H,3-13,16H2,1-2H3,(H2,24,25,26,27);15-17H,4-14H2,1-3H3,(H,24,25,26)
• InChIKey: MHNUJGVLRGGPAX-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 520.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 48
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2456.23
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The IUPAC name of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (CID 163772372) is 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.

What is the SMILES notation for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The canonical SMILES for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is COCNc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCNCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(NC(C)C)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The InChIKey is MHNUJGVLRGGPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4S.C24H37N5O4S.C24H34N4O4S.C23H35N5O5S.C23H35N5O4S/c1-34-22-17-20-21(18-23(22)35-14-4-11-30-9-2-3-10-30)28-25(31-12-7-26-8-13-31)29-24(20)27-19-5-15-36(32,33)16-6-19;1-17(2)25-24-27-20-16-22(33-12-6-11-29-9-4-5-10-29)21(32-3)15-19(20)23(28-24)26-18-7-13-34(30,31)14-8-18;1-31-21-15-19-20(16-22(21)32-12-4-11-28-9-2-3-10-28)26-23(17-5-6-17)27-24(19)25-18-7-13-33(29,30)14-8-18;1-31-16-24-23-26-19-15-21(33-11-5-10-28-8-3-4-9-28)20(32-2)14-18(19)22(27-23)25-17-6-12-34(29,30)13-7-17;1-27(2)23-25-19-16-21(32-12-6-11-28-9-4-5-10-28)20(31-3)15-18(19)22(26-23)24-17-7-13-33(29,30)14-8-17/h17-19,26H,2-16H2,1H3,(H,27,28,29);15-18H,4-14H2,1-3H3,(H2,25,26,27,28);15-18H,2-14H2,1H3,(H,25,26,27);14-15,17H,3-13,16H2,1-2H3,(H2,24,25,26,27);15-17H,4-14H2,1-3H3,(H,24,25,26).

What are the key properties of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine has a molecular weight of 2456.23 g/mol, XLogP of 13.65, 48 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is sourced from PubChem (CID 163772372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).