5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22FN9O2 — CID 137449982

IUPAC5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc(-c3cn(C)nc3F)n2)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C21H22FN9O2/c1-23-18-8-17(27-16-5-3-4-13(25-16)12-10-30(2)29-19(12)22)28-20-11(9-24-31(18)20)21(33)26-14-6-7-15(14)32/h3-5,8-10,14-15,23,32H,6-7H2,1-2H3,(H,26,33)(H,25,27,28)/t14-,15+/m0/s1
InChIKeyNTBWWXIBHRVOHD-LSDHHAIUSA-N
MW451.47 g/mol
LogP1.70
Rot. Bonds6

About 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449982) has the molecular formula C21H22FN9O2 and a molecular weight of 451.47 g/mol. Its IUPAC name is 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449982
Molecular FormulaC21H22FN9O2
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Name5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc(-c3cn(C)nc3F)n2)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C21H22FN9O2/c1-23-18-8-17(27-16-5-3-4-13(25-16)12-10-30(2)29-19(12)22)28-20-11(9-24-31(18)20)21(33)26-14-6-7-15(14)32/h3-5,8-10,14-15,23,32H,6-7H2,1-2H3,(H,26,33)(H,25,27,28)/t14-,15+/m0/s1
InChIKeyNTBWWXIBHRVOHD-LSDHHAIUSA-N
XLogP1.70
TPSA134.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449982) is 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc(-c3cn(C)nc3F)n2)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12.
What is the InChIKey of 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NTBWWXIBHRVOHD-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H22FN9O2/c1-23-18-8-17(27-16-5-3-4-13(25-16)12-10-30(2)29-19(12)22)28-20-11(9-24-31(18)20)21(33)26-14-6-7-15(14)32/h3-5,8-10,14-15,23,32H,6-7H2,1-2H3,(H,26,33)(H,25,27,28)/t14-,15+/m0/s1.
What are the key properties of 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).