(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one

C29H34N8O2 — CID 138528690

About (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 138528690) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 138528690
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: [H]/N=C(\c1ccc(Oc2cccnc2)cc1)c1c(N)ncnc1NC1CC2CN(C(=O)/C=C/CN(C)C)CC2C1
• InChI: InChI=1S/C29H34N8O2/c1-36(2)12-4-6-25(38)37-16-20-13-22(14-21(20)17-37)35-29-26(28(31)33-18-34-29)27(30)19-7-9-23(10-8-19)39-24-5-3-11-32-15-24/h3-11,15,18,20-22,30H,12-14,16-17H2,1-2H3,(H3,31,33,34,35)/b6-4+,30-27+
• InChIKey: QOAGVXWUDSBNMN-JONXVZMSSA-N
• XLogP: 3.43
• TPSA: 133.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one (CID 138528690) is (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one is [H]/N=C(\c1ccc(Oc2cccnc2)cc1)c1c(N)ncnc1NC1CC2CN(C(=O)/C=C/CN(C)C)CC2C1.

What is the InChIKey of (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is QOAGVXWUDSBNMN-JONXVZMSSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-36(2)12-4-6-25(38)37-16-20-13-22(14-21(20)17-37)35-29-26(28(31)33-18-34-29)27(30)19-7-9-23(10-8-19)39-24-5-3-11-32-15-24/h3-11,15,18,20-22,30H,12-14,16-17H2,1-2H3,(H3,31,33,34,35)/b6-4+,30-27+.

What are the key properties of (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 526.65 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 138528690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).