1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea

C16H15ClF2N6O2 — CID 118540207

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H15ClF2N6O2/c1-8(27-2)14-11(7-21-13-6-12(17)24-25(13)14)23-16(26)22-9-3-4-20-10(5-9)15(18)19/h3-8,15H,1-2H3,(H2,20,22,23,26)/t8-/m0/s1
InChIKeyKQLMIMORRKOJOT-QMMMGPOBSA-N
MW396.79 g/mol
LogP4.07
Rot. Bonds5

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea (PubChem CID 118540207) has the molecular formula C16H15ClF2N6O2 and a molecular weight of 396.79 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
PubChem CID118540207
Molecular FormulaC16H15ClF2N6O2
Molecular Weight396.79 g/mol
Exact Mass396.09
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H15ClF2N6O2/c1-8(27-2)14-11(7-21-13-6-12(17)24-25(13)14)23-16(26)22-9-3-4-20-10(5-9)15(18)19/h3-8,15H,1-2H3,(H2,20,22,23,26)/t8-/m0/s1
InChIKeyKQLMIMORRKOJOT-QMMMGPOBSA-N
XLogP4.07
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 129072366
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
CID 129117204
1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
CID 137357773
3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide
CID 172561681
1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 118540155
1-(8-bromo-2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 168993749
1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 168993805
3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide
CID 172561640
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide
CID 172561607
1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
CID 118540266
3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
CID 129117266
4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide
CID 172561614

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea (CID 118540207) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea?
The InChIKey is KQLMIMORRKOJOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15ClF2N6O2/c1-8(27-2)14-11(7-21-13-6-12(17)24-25(13)14)23-16(26)22-9-3-4-20-10(5-9)15(18)19/h3-8,15H,1-2H3,(H2,20,22,23,26)/t8-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea has a molecular weight of 396.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).