4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H22F2N8O — CID 155109121

IUPAC4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCC(F)(F)C2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C23H22F2N8O/c1-33-17(6-8-28-33)13-3-4-16(18(9-13)34-2)30-22-31-20-19(14(11-26)12-27-20)21(32-22)29-15-5-7-23(24,25)10-15/h3-4,6,8-9,12,15H,5,7,10H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyKKRRNVMSYMCWIM-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.58
Rot. Bonds6

About 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155109121) has the molecular formula C23H22F2N8O and a molecular weight of 464.48 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155109121
Molecular FormulaC23H22F2N8O
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCC(F)(F)C2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C23H22F2N8O/c1-33-17(6-8-28-33)13-3-4-16(18(9-13)34-2)30-22-31-20-19(14(11-26)12-27-20)21(32-22)29-15-5-7-23(24,25)10-15/h3-4,6,8-9,12,15H,5,7,10H2,1-2H3,(H3,27,29,30,31,32)
InChIKeyKKRRNVMSYMCWIM-UHFFFAOYSA-N
XLogP4.58
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155109121) is 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(-c2ccnn2C)ccc1Nc1nc(NC2CCC(F)(F)C2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is KKRRNVMSYMCWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O/c1-33-17(6-8-28-33)13-3-4-16(18(9-13)34-2)30-22-31-20-19(14(11-26)12-27-20)21(32-22)29-15-5-7-23(24,25)10-15/h3-4,6,8-9,12,15H,5,7,10H2,1-2H3,(H3,27,29,30,31,32).
What are the key properties of 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 464.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).