8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one

C31H29ClN6O4 — CID 155289341

IUPAC8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@@H](N)CO3)c2n1
InChIInChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28+
InChIKeyOPWAUHSYJGDGRB-XJTLEKEGSA-N
MW585.06 g/mol
LogP4.93
Rot. Bonds7

About 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one

8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155289341) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID155289341
Molecular FormulaC31H29ClN6O4
Molecular Weight585.06 g/mol
Exact Mass584.19
IUPAC Name8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@@H](N)CO3)c2n1
InChIInChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28+
InChIKeyOPWAUHSYJGDGRB-XJTLEKEGSA-N
XLogP4.93
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 155289341) is 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one is COc1ccccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@@H](N)CO3)c2n1.
What is the InChIKey of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OPWAUHSYJGDGRB-XJTLEKEGSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28+.
What are the key properties of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 585.06 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155289341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).