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

C20H18ClF3N10O — CID 118540148

IUPAC1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C)C1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C20H18ClF3N10O/c1-32(2)19(3-4-19)16-13(10-25-15-8-14(21)31-33(15)16)30-18(35)29-11-7-12(20(22,23)24)17(26-9-11)34-27-5-6-28-34/h5-10H,3-4H2,1-2H3,(H2,29,30,35)
InChIKeyZYPRAXJQRFDEKQ-UHFFFAOYSA-N
MW506.88 g/mol
LogP3.57
Rot. Bonds5

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

1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540148) has the molecular formula C20H18ClF3N10O and a molecular weight of 506.88 g/mol. Its IUPAC name is 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540148
Molecular FormulaC20H18ClF3N10O
Molecular Weight506.88 g/mol
Exact Mass506.13
IUPAC Name1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C)C1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C20H18ClF3N10O/c1-32(2)19(3-4-19)16-13(10-25-15-8-14(21)31-33(15)16)30-18(35)29-11-7-12(20(22,23)24)17(26-9-11)34-27-5-6-28-34/h5-10H,3-4H2,1-2H3,(H2,29,30,35)
InChIKeyZYPRAXJQRFDEKQ-UHFFFAOYSA-N
XLogP3.57
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Riociguat
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Adipiplon
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Pf-05180999
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Tuvusertib
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Nelociguat
CID 11690019
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
1-{1-[8-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 66802145
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
US10399985, Example 30
CID 118278101
5-Chloranyl-4-Imidazo[1,2-A]pyridin-3-Yl-N-(3-Methyl-1-Piperidin-4-Yl-Pyrazol-4-Yl)pyrimidin-2-Amine
CID 122177112
US20240018157, Example 16
CID 156539432

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540148) is 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C)C1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1.
What is the InChIKey of 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ZYPRAXJQRFDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N10O/c1-32(2)19(3-4-19)16-13(10-25-15-8-14(21)31-33(15)16)30-18(35)29-11-7-12(20(22,23)24)17(26-9-11)34-27-5-6-28-34/h5-10H,3-4H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 506.88 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).