methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate

C22H34N8O4 — CID 23540128

About methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate

methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate (PubChem CID 23540128) has the molecular formula C22H34N8O4 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate
• PubChem CID: 23540128
• Molecular Formula: C22H34N8O4
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.27
• IUPAC Name: methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate
• SMILES: COCCOc1ccc(N2CCN(CCN(C)c3cc(NNC(=O)OC)nc(N)n3)CC2)cc1
• InChI: InChI=1S/C22H34N8O4/c1-28(20-16-19(24-21(23)25-20)26-27-22(31)33-3)8-9-29-10-12-30(13-11-29)17-4-6-18(7-5-17)34-15-14-32-2/h4-7,16H,8-15H2,1-3H3,(H,27,31)(H3,23,24,25,26)
• InChIKey: MWWANASCAKSGMX-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate?

The IUPAC name of methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate (CID 23540128) is methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate.

What is the SMILES notation for methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate?

The canonical SMILES for methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate is COCCOc1ccc(N2CCN(CCN(C)c3cc(NNC(=O)OC)nc(N)n3)CC2)cc1.

What is the InChIKey of methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate?

The InChIKey is MWWANASCAKSGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O4/c1-28(20-16-19(24-21(23)25-20)26-27-22(31)33-3)8-9-29-10-12-30(13-11-29)17-4-6-18(7-5-17)34-15-14-32-2/h4-7,16H,8-15H2,1-3H3,(H,27,31)(H3,23,24,25,26).

What are the key properties of methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate?

methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate has a molecular weight of 474.57 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-amino-6-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]pyrimidin-4-yl]amino]carbamate is sourced from PubChem (CID 23540128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).