6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide

About 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide (PubChem CID 156811995) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name	6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide
PubChem CID	156811995
Molecular Formula	C29H29N9O3
Molecular Weight	551.61 g/mol
Exact Mass	551.24
IUPAC Name	6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide
SMILES	C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(NCc3ccnn3C)n2)C[C@@H]1CC#N
InChI	InChI=1S/C29H29N9O3/c1-3-27(40)38-13-12-37(18-21(38)8-10-30)26-16-25(34-29(35-26)31-17-20-9-11-32-36(20)2)28(41)33-24-15-22(39)14-19-6-4-5-7-23(19)24/h3-7,9,11,14-16,21,39H,1,8,12-13,17-18H2,2H3,(H,33,41)(H,31,34,35)/t21-/m0/s1
InChIKey	VXLNDWWHKRXWDO-NRFANRHFSA-N
XLogP	3.05
TPSA	152.30 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide (CID 156811995) is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide is C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(NCc3ccnn3C)n2)C[C@@H]1CC#N.

What is the InChIKey of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide?

The InChIKey is VXLNDWWHKRXWDO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-3-27(40)38-13-12-37(18-21(38)8-10-30)26-16-25(34-29(35-26)31-17-20-9-11-32-36(20)2)28(41)33-24-15-22(39)14-19-6-4-5-7-23(19)24/h3-7,9,11,14-16,21,39H,1,8,12-13,17-18H2,2H3,(H,33,41)(H,31,34,35)/t21-/m0/s1.

What are the key properties of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide?

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 156811995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).