(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

About (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062385) has the molecular formula C27H37N7O4S and a molecular weight of 555.71 g/mol. Its IUPAC name is (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name	(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID	118062385
Molecular Formula	C27H37N7O4S
Molecular Weight	555.71 g/mol
Exact Mass	555.26
IUPAC Name	(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILES	COc1cc(N2CCN(C)CC2)ccc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
InChI	InChI=1S/C27H37N7O4S/c1-33-10-12-34(13-11-33)19-6-8-22(23(16-19)38-2)32-26-24-20-15-18(27(35)28-9-4-14-39(3,36)37)5-7-21(20)31-25(24)29-17-30-26/h6,8,16-18H,4-5,7,9-15H2,1-3H3,(H,28,35)(H2,29,30,31,32)/t18-/m0/s1
InChIKey	JSRDARLVEQXGLD-SFHVURJKSA-N
XLogP	2.12
TPSA	132.55 Å²
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	555.71
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062385) is (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3.

What is the InChIKey of (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is JSRDARLVEQXGLD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H37N7O4S/c1-33-10-12-34(13-11-33)19-6-8-22(23(16-19)38-2)32-26-24-20-15-18(27(35)28-9-4-14-39(3,36)37)5-7-21(20)31-25(24)29-17-30-26/h6,8,16-18H,4-5,7,9-15H2,1-3H3,(H,28,35)(H2,29,30,31,32)/t18-/m0/s1.

What are the key properties of (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 555.71 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).