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

C18H17Cl2N9O2 — CID 118540220

IUPAC1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOC[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H17Cl2N9O2/c1-10(9-31-2)16-13(8-21-15-6-14(20)27-28(15)16)26-18(30)25-11-5-12(19)17(22-7-11)29-23-3-4-24-29/h3-8,10H,9H2,1-2H3,(H2,25,26,30)/t10-/m1/s1
InChIKeyUVZQMAUOFCDPAQ-SNVBAGLBSA-N
MW462.30 g/mol
LogP3.41
Rot. Bonds6

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

1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540220) has the molecular formula C18H17Cl2N9O2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540220
Molecular FormulaC18H17Cl2N9O2
Molecular Weight462.30 g/mol
Exact Mass461.09
IUPAC Name1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOC[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H17Cl2N9O2/c1-10(9-31-2)16-13(8-21-15-6-14(20)27-28(15)16)26-18(30)25-11-5-12(19)17(22-7-11)29-23-3-4-24-29/h3-8,10H,9H2,1-2H3,(H2,25,26,30)/t10-/m1/s1
InChIKeyUVZQMAUOFCDPAQ-SNVBAGLBSA-N
XLogP3.41
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

US9815842, Example 21
CID 118540138
(3R)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539584
US20240018157, Example 16
CID 156539432
1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 129072285
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
CID 102004312
1-[4-[4-(Aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 118540075
US9815842, Example 58
CID 118540084
US9815842, Example 45
CID 118540204
US9815842, Example 52
CID 118540239
1-[2-chloro-7-[(1R)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072223
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072335
US9815842, Example 59
CID 129072337

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540220) is 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COC[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is UVZQMAUOFCDPAQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17Cl2N9O2/c1-10(9-31-2)16-13(8-21-15-6-14(20)27-28(15)16)26-18(30)25-11-5-12(19)17(22-7-11)29-23-3-4-24-29/h3-8,10H,9H2,1-2H3,(H2,25,26,30)/t10-/m1/s1.
What are the key properties of 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 462.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(2S)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).