1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H34N8O3 — CID 163740789

About 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163740789) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163740789
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1Oc1nccc2c(N3CCN(C(=O)C=C)CC3)nc(OC[C@H]3CCN(C)C3)nc12
• InChI: InChI=1S/C28H34N8O3/c1-4-23(37)35-11-13-36(14-12-35)26-20-7-9-31-27(39-25-18(2)5-6-22(30)21(25)15-29)24(20)32-28(33-26)38-17-19-8-10-34(3)16-19/h4-7,9,15,19,29H,1,8,10-14,16-17,30H2,2-3H3/b29-15+/t19-/m0/s1
• InChIKey: LHNRRXFJEXZJRH-XNGBXZAESA-N
• XLogP: 2.87
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163740789) is 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1Oc1nccc2c(N3CCN(C(=O)C=C)CC3)nc(OC[C@H]3CCN(C)C3)nc12.

What is the InChIKey of 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LHNRRXFJEXZJRH-XNGBXZAESA-N. The full InChI is InChI=1S/C28H34N8O3/c1-4-23(37)35-11-13-36(14-12-35)26-20-7-9-31-27(39-25-18(2)5-6-22(30)21(25)15-29)24(20)32-28(33-26)38-17-19-8-10-34(3)16-19/h4-7,9,15,19,29H,1,8,10-14,16-17,30H2,2-3H3/b29-15+/t19-/m0/s1.

What are the key properties of 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.63 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163740789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).