5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

C24H32ClN9O2 — CID 163987426

About 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide

5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 163987426) has the molecular formula C24H32ClN9O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 163987426
• Molecular Formula: C24H32ClN9O2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(CC(N)=C/C=N/C)c3nc(N)nc(Cl)c32)c1C
• InChI: InChI=1S/C24H32ClN9O2/c1-5-33(6-2)10-9-29-22(35)17-12-30-18(14(17)3)11-16-19-20(25)31-24(27)32-21(19)34(23(16)36)13-15(26)7-8-28-4/h7-8,11-12,30H,5-6,9-10,13,26H2,1-4H3,(H,29,35)(H2,27,31,32)/b15-7?,16-11?,28-8+
• InChIKey: AWJMLKJNSBYTNM-XQQCIAALSA-N
• XLogP: 1.85
• TPSA: 158.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 163987426) is 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(C=C2C(=O)N(CC(N)=C/C=N/C)c3nc(N)nc(Cl)c32)c1C.

What is the InChIKey of 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is AWJMLKJNSBYTNM-XQQCIAALSA-N. The full InChI is InChI=1S/C24H32ClN9O2/c1-5-33(6-2)10-9-29-22(35)17-12-30-18(14(17)3)11-16-19-20(25)31-24(27)32-21(19)34(23(16)36)13-15(26)7-8-28-4/h7-8,11-12,30H,5-6,9-10,13,26H2,1-4H3,(H,29,35)(H2,27,31,32)/b15-7?,16-11?,28-8+.

What are the key properties of 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide?

5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-7-(2-amino-4-methyliminobut-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 163987426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).