N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27FN8O2 — CID 137449511

IUPACN-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CCN(C)C[C@@H]3F)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C22H27FN8O2/c1-24-19-10-18(28-20-14(11-25-31(19)20)21(32)26-13-5-6-13)27-16-4-3-8-30(22(16)33)17-7-9-29(2)12-15(17)23/h3-4,8,10-11,13,15,17,24H,5-7,9,12H2,1-2H3,(H,26,32)(H,27,28)/t15-,17-/m0/s1
InChIKeyDHJFNKVICBKXDQ-RDJZCZTQSA-N
MW454.51 g/mol
LogP1.78
Rot. Bonds6

About N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449511) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449511
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC NameN-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CCN(C)C[C@@H]3F)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C22H27FN8O2/c1-24-19-10-18(28-20-14(11-25-31(19)20)21(32)26-13-5-6-13)27-16-4-3-8-30(22(16)33)17-7-9-29(2)12-15(17)23/h3-4,8,10-11,13,15,17,24H,5-7,9,12H2,1-2H3,(H,26,32)(H,27,28)/t15-,17-/m0/s1
InChIKeyDHJFNKVICBKXDQ-RDJZCZTQSA-N
XLogP1.78
TPSA108.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449511) is N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn([C@H]3CCN(C)C[C@@H]3F)c2=O)nc2c(C(=O)NC3CC3)cnn12.
What is the InChIKey of N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DHJFNKVICBKXDQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-24-19-10-18(28-20-14(11-25-31(19)20)21(32)26-13-5-6-13)27-16-4-3-8-30(22(16)33)17-7-9-29(2)12-15(17)23/h3-4,8,10-11,13,15,17,24H,5-7,9,12H2,1-2H3,(H,26,32)(H,27,28)/t15-,17-/m0/s1.
What are the key properties of N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).