3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide

C15H19Cl2N7O4 — CID 172561557

IUPAC3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide
SMILESCO[C@@H](C)c1c(NC(=O)NCON2CC(Cl)(C(N)=O)C2)cnc2cc(Cl)nn12
InChIInChI=1S/C15H19Cl2N7O4/c1-8(27-2)12-9(4-19-11-3-10(16)22-24(11)12)21-14(26)20-7-28-23-5-15(17,6-23)13(18)25/h3-4,8H,5-7H2,1-2H3,(H2,18,25)(H2,20,21,26)/t8-/m0/s1
InChIKeyZOIGLYRODMLHRN-QMMMGPOBSA-N
MW432.27 g/mol
LogP0.88
Rot. Bonds7

About 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide

3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide (PubChem CID 172561557) has the molecular formula C15H19Cl2N7O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide
PubChem CID172561557
Molecular FormulaC15H19Cl2N7O4
Molecular Weight432.27 g/mol
Exact Mass431.09
IUPAC Name3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide
SMILESCO[C@@H](C)c1c(NC(=O)NCON2CC(Cl)(C(N)=O)C2)cnc2cc(Cl)nn12
InChIInChI=1S/C15H19Cl2N7O4/c1-8(27-2)12-9(4-19-11-3-10(16)22-24(11)12)21-14(26)20-7-28-23-5-15(17,6-23)13(18)25/h3-4,8H,5-7H2,1-2H3,(H2,18,25)(H2,20,21,26)/t8-/m0/s1
InChIKeyZOIGLYRODMLHRN-QMMMGPOBSA-N
XLogP0.88
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
CID 137357773
4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2,5-difluoro-N-prop-2-enoxybenzamide
CID 172561614
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-[2-(difluoromethyl)-4-pyridinyl]urea
CID 118540207
tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate
CID 139433341
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
CID 129117204
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
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-(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-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 169103206
3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
CID 129117266
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide?
The IUPAC name of 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide (CID 172561557) is 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide.
What is the SMILES notation for 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide?
The canonical SMILES for 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide is CO[C@@H](C)c1c(NC(=O)NCON2CC(Cl)(C(N)=O)C2)cnc2cc(Cl)nn12.
What is the InChIKey of 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide?
The InChIKey is ZOIGLYRODMLHRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H19Cl2N7O4/c1-8(27-2)12-9(4-19-11-3-10(16)22-24(11)12)21-14(26)20-7-28-23-5-15(17,6-23)13(18)25/h3-4,8H,5-7H2,1-2H3,(H2,18,25)(H2,20,21,26)/t8-/m0/s1.
What are the key properties of 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide?
3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide has a molecular weight of 432.27 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]methoxy]azetidine-3-carboxamide is sourced from PubChem (CID 172561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).