1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide

C27H29N7O4 — CID 155524096

IUPAC1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C27H29N7O4/c1-3-24(35)30-19-15-20(22(38-2)16-21(19)34-13-10-17(11-14-34)25(28)36)31-27-29-12-9-23(33-27)32-26(37)18-7-5-4-6-8-18/h3-9,12,15-17H,1,10-11,13-14H2,2H3,(H2,28,36)(H,30,35)(H2,29,31,32,33,37)
InChIKeyFQQIBHZUSATOSF-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.31
Rot. Bonds9

About 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide

1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide (PubChem CID 155524096) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
PubChem CID155524096
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C27H29N7O4/c1-3-24(35)30-19-15-20(22(38-2)16-21(19)34-13-10-17(11-14-34)25(28)36)31-27-29-12-9-23(33-27)32-26(37)18-7-5-4-6-8-18/h3-9,12,15-17H,1,10-11,13-14H2,2H3,(H2,28,36)(H,30,35)(H2,29,31,32,33,37)
InChIKeyFQQIBHZUSATOSF-UHFFFAOYSA-N
XLogP3.31
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide (CID 155524096) is 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?
The InChIKey is FQQIBHZUSATOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-3-24(35)30-19-15-20(22(38-2)16-21(19)34-13-10-17(11-14-34)25(28)36)31-27-29-12-9-23(33-27)32-26(37)18-7-5-4-6-8-18/h3-9,12,15-17H,1,10-11,13-14H2,2H3,(H2,28,36)(H,30,35)(H2,29,31,32,33,37).
What are the key properties of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?
1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 155524096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).