1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide

C31H29ClN8O2 — CID 75058893

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C=CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3n2)cc1
InChIInChI=1S/C31H29ClN8O2/c1-39(2)19-21-7-10-24(11-8-21)37-31-36-17-23-15-25(34-18-27(23)38-31)5-3-13-33-29(41)26-6-4-14-40(30(26)42)20-22-9-12-28(32)35-16-22/h3-12,14-18H,13,19-20H2,1-2H3,(H,33,41)(H,36,37,38)
InChIKeyAUNVJNWRAYIDMD-UHFFFAOYSA-N
MW581.08 g/mol
LogP4.53
Rot. Bonds10

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide (PubChem CID 75058893) has the molecular formula C31H29ClN8O2 and a molecular weight of 581.08 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
PubChem CID75058893
Molecular FormulaC31H29ClN8O2
Molecular Weight581.08 g/mol
Exact Mass580.21
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C=CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3n2)cc1
InChIInChI=1S/C31H29ClN8O2/c1-39(2)19-21-7-10-24(11-8-21)37-31-36-17-23-15-25(34-18-27(23)38-31)5-3-13-33-29(41)26-6-4-14-40(30(26)42)20-22-9-12-28(32)35-16-22/h3-12,14-18H,13,19-20H2,1-2H3,(H,33,41)(H,36,37,38)
InChIKeyAUNVJNWRAYIDMD-UHFFFAOYSA-N
XLogP4.53
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide (CID 75058893) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide is CN(C)Cc1ccc(Nc2ncc3cc(C=CCNC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3n2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The InChIKey is AUNVJNWRAYIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O2/c1-39(2)19-21-7-10-24(11-8-21)37-31-36-17-23-15-25(34-18-27(23)38-31)5-3-13-33-29(41)26-6-4-14-40(30(26)42)20-22-9-12-28(32)35-16-22/h3-12,14-18H,13,19-20H2,1-2H3,(H,33,41)(H,36,37,38).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 75058893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).