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

C26H27ClN6O4 — CID 155289344

IUPAC8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4nc(C)ccc4OC)cc3Cl)c(=O)n(C[C@H]3OC[C@@H](N)CO3)c2n1
InChIInChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22+
InChIKeySPYPSRDGJWPJCB-LMTLIKQPSA-N
MW522.99 g/mol
LogP3.23
Rot. Bonds6

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

8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155289344) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID155289344
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC Name8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4nc(C)ccc4OC)cc3Cl)c(=O)n(C[C@H]3OC[C@@H](N)CO3)c2n1
InChIInChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22+
InChIKeySPYPSRDGJWPJCB-LMTLIKQPSA-N
XLogP3.23
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)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-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 155289344) is 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)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-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is CNc1ncc2cc(-c3ccc(-c4nc(C)ccc4OC)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-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SPYPSRDGJWPJCB-LMTLIKQPSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22+.
What are the key properties of 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 522.99 g/mol, XLogP of 3.23, 6 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-(3-methoxy-6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155289344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).