1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C47H59N13O8 — CID 158104844

IUPAC1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)C[C@H]3CC[C@H](OC)C3)cnn12.CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIInChI=1S/C24H30N6O4.C23H29N7O4/c1-25-22-12-21(27-17-4-3-9-29(24(17)33)18-7-8-19(18)31)28-23-16(13-26-30(22)23)20(32)11-14-5-6-15(10-14)34-2;1-24-20-11-19(27-16-4-3-9-29(23(16)33)17-7-8-18(17)31)28-21-15(12-25-30(20)21)22(32)26-13-5-6-14(10-13)34-2/h3-4,9,12-15,18-19,25,31H,5-8,10-11H2,1-2H3,(H,27,28);3-4,9,11-14,17-18,24,31H,5-8,10H2,1-2H3,(H,26,32)(H,27,28)/t14-,15-,18-,19+;13-,14-,17+,18-/m01/s1
InChIKeyFPSAVWLEZXDUMY-SODCBYHWSA-N
MW934.07 g/mol
LogP4.43
Rot. Bonds15

About 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158104844) has the molecular formula C47H59N13O8 and a molecular weight of 934.07 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158104844
Molecular FormulaC47H59N13O8
Molecular Weight934.07 g/mol
Exact Mass933.46
IUPAC Name1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)C[C@H]3CC[C@H](OC)C3)cnn12.CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIInChI=1S/C24H30N6O4.C23H29N7O4/c1-25-22-12-21(27-17-4-3-9-29(24(17)33)18-7-8-19(18)31)28-23-16(13-26-30(22)23)20(32)11-14-5-6-15(10-14)34-2;1-24-20-11-19(27-16-4-3-9-29(23(16)33)17-7-8-18(17)31)28-21-15(12-25-30(20)21)22(32)26-13-5-6-14(10-13)34-2/h3-4,9,12-15,18-19,25,31H,5-8,10-11H2,1-2H3,(H,27,28);3-4,9,11-14,17-18,24,31H,5-8,10H2,1-2H3,(H,26,32)(H,27,28)/t14-,15-,18-,19+;13-,14-,17+,18-/m01/s1
InChIKeyFPSAVWLEZXDUMY-SODCBYHWSA-N
XLogP4.43
TPSA257.59 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.07
LogP ≤ 54.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158104844) is 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)C[C@H]3CC[C@H](OC)C3)cnn12.CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12.
What is the InChIKey of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FPSAVWLEZXDUMY-SODCBYHWSA-N. The full InChI is InChI=1S/C24H30N6O4.C23H29N7O4/c1-25-22-12-21(27-17-4-3-9-29(24(17)33)18-7-8-19(18)31)28-23-16(13-26-30(22)23)20(32)11-14-5-6-15(10-14)34-2;1-24-20-11-19(27-16-4-3-9-29(23(16)33)17-7-8-18(17)31)28-21-15(12-25-30(20)21)22(32)26-13-5-6-14(10-13)34-2/h3-4,9,12-15,18-19,25,31H,5-8,10-11H2,1-2H3,(H,27,28);3-4,9,11-14,17-18,24,31H,5-8,10H2,1-2H3,(H,26,32)(H,27,28)/t14-,15-,18-,19+;13-,14-,17+,18-/m01/s1.
What are the key properties of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 934.07 g/mol, XLogP of 4.43, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,3S)-3-methoxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one;5-[[1-[(1S,2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-methoxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).