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

C32H28N8O3 — CID 156811962

IUPAC6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(-c3ccc4cnn(C)c4c3)n2)C[C@@H]1CC#N
InChIInChI=1S/C32H28N8O3/c1-3-30(42)40-13-12-39(19-23(40)10-11-33)29-17-27(32(43)36-26-16-24(41)14-20-6-4-5-7-25(20)26)35-31(37-29)21-8-9-22-18-34-38(2)28(22)15-21/h3-9,14-18,23,41H,1,10,12-13,19H2,2H3,(H,36,43)/t23-/m0/s1
InChIKeySMJYUUHBISFFGV-QHCPKHFHSA-N
MW572.63 g/mol
LogP4.26
Rot. Bonds6

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

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide (PubChem CID 156811962) has the molecular formula C32H28N8O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide
PubChem CID156811962
Molecular FormulaC32H28N8O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(-c3ccc4cnn(C)c4c3)n2)C[C@@H]1CC#N
InChIInChI=1S/C32H28N8O3/c1-3-30(42)40-13-12-39(19-23(40)10-11-33)29-17-27(32(43)36-26-16-24(41)14-20-6-4-5-7-25(20)26)35-31(37-29)21-8-9-22-18-34-38(2)28(22)15-21/h3-9,14-18,23,41H,1,10,12-13,19H2,2H3,(H,36,43)/t23-/m0/s1
InChIKeySMJYUUHBISFFGV-QHCPKHFHSA-N
XLogP4.26
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(1-methylindazol-6-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide (CID 156811962) is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)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-(1-methylindazol-6-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide is C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(-c3ccc4cnn(C)c4c3)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-(1-methylindazol-6-yl)pyrimidine-4-carboxamide?
The InChIKey is SMJYUUHBISFFGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H28N8O3/c1-3-30(42)40-13-12-39(19-23(40)10-11-33)29-17-27(32(43)36-26-16-24(41)14-20-6-4-5-7-25(20)26)35-31(37-29)21-8-9-22-18-34-38(2)28(22)15-21/h3-9,14-18,23,41H,1,10,12-13,19H2,2H3,(H,36,43)/t23-/m0/s1.
What are the key properties of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide?
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-6-yl)pyrimidine-4-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methylindazol-6-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156811962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).