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

C23H20ClF2N9O — CID 118142385

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(Cl)cn3)nc(CC3CC(F)(F)C3)nc21
InChIInChI=1S/C23H20ClF2N9O/c1-22(13-4-3-11(24)8-28-13)15-17(27)32-19(33-18(15)34-21(22)36)16-12-9-29-35(2)20(12)31-14(30-16)5-10-6-23(25,26)7-10/h3-4,8-10H,5-7H2,1-2H3,(H3,27,32,33,34,36)
InChIKeyITWGRNPZKVXHBB-UHFFFAOYSA-N
MW511.92 g/mol
LogP3.30
Rot. Bonds4

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

4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142385) has the molecular formula C23H20ClF2N9O and a molecular weight of 511.92 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118142385
Molecular FormulaC23H20ClF2N9O
Molecular Weight511.92 g/mol
Exact Mass511.14
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(Cl)cn3)nc(CC3CC(F)(F)C3)nc21
InChIInChI=1S/C23H20ClF2N9O/c1-22(13-4-3-11(24)8-28-13)15-17(27)32-19(33-18(15)34-21(22)36)16-12-9-29-35(2)20(12)31-14(30-16)5-10-6-23(25,26)7-10/h3-4,8-10H,5-7H2,1-2H3,(H3,27,32,33,34,36)
InChIKeyITWGRNPZKVXHBB-UHFFFAOYSA-N
XLogP3.30
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.92
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-(4-(4-chlorophenyl)-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroisonicotin-amide
CID 118538617
N-(6-(4-(4-chlorophenyl)-1-(2,2-difluoroethyl)-2-methyl-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroiso-nicotinamide
CID 118538816
N-(6-(4-(4-chlorophenyl)-1-(2-fluoroethyl)-2-methyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538891
US10030027, Example 118A
CID 129242631
US10030027, Example 108B
CID 129242666
US10030027, Example 19B
CID 129242685
US10030027, Example 119B
CID 129242700
US10030027, Example 17AB
CID 129242745
US10030027, Example 246A
CID 129242764
US10030027, Example 116A
CID 129242834
US10030027, Example 240B
CID 129242898
US10030027, Example 252B
CID 129242904

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142385) is 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(Cl)cn3)nc(CC3CC(F)(F)C3)nc21.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ITWGRNPZKVXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N9O/c1-22(13-4-3-11(24)8-28-13)15-17(27)32-19(33-18(15)34-21(22)36)16-12-9-29-35(2)20(12)31-14(30-16)5-10-6-23(25,26)7-10/h3-4,8-10H,5-7H2,1-2H3,(H3,27,32,33,34,36).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-chloro-2-pyridinyl)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 511.92 g/mol, XLogP of 3.30, 4 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)-2-[6-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).