4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C25H22ClF2N9O — CID 118142327

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3ccc(Cl)cn3)C3CC3)nc(CC3CC(F)(F)C3)nc21
InChIInChI=1S/C25H22ClF2N9O/c1-37-22-14(10-31-37)18(32-16(33-22)6-11-7-24(27,28)8-11)21-34-19(29)17-20(35-21)36-23(38)25(17,12-2-3-12)15-5-4-13(26)9-30-15/h4-5,9-12H,2-3,6-8H2,1H3,(H3,29,34,35,36,38)
InChIKeyAKKJGFJBHFFOKG-UHFFFAOYSA-N
MW537.96 g/mol
LogP3.69
Rot. Bonds5

About 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142327) has the molecular formula C25H22ClF2N9O and a molecular weight of 537.96 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118142327
Molecular FormulaC25H22ClF2N9O
Molecular Weight537.96 g/mol
Exact Mass537.16
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3ccc(Cl)cn3)C3CC3)nc(CC3CC(F)(F)C3)nc21
InChIInChI=1S/C25H22ClF2N9O/c1-37-22-14(10-31-37)18(32-16(33-22)6-11-7-24(27,28)8-11)21-34-19(29)17-20(35-21)36-23(38)25(17,12-2-3-12)15-5-4-13(26)9-30-15/h4-5,9-12H,2-3,6-8H2,1H3,(H3,29,34,35,36,38)
InChIKeyAKKJGFJBHFFOKG-UHFFFAOYSA-N
XLogP3.69
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142327) is 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3ccc(Cl)cn3)C3CC3)nc(CC3CC(F)(F)C3)nc21.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AKKJGFJBHFFOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N9O/c1-37-22-14(10-31-37)18(32-16(33-22)6-11-7-24(27,28)8-11)21-34-19(29)17-20(35-21)36-23(38)25(17,12-2-3-12)15-5-4-13(26)9-30-15/h4-5,9-12H,2-3,6-8H2,1H3,(H3,29,34,35,36,38).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 537.96 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-pyridinyl)-5-cyclopropyl-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).