5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

C19H19ClF3N7 — CID 123379677

IUPAC5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(F)c(CNc2nc(Nc3cnn(CCNC4CC4)c3)ncc2Cl)c1F
InChIInChI=1S/C19H19ClF3N7/c20-14-9-26-19(28-12-7-27-30(10-12)6-5-24-11-1-2-11)29-18(14)25-8-13-15(21)3-4-16(22)17(13)23/h3-4,7,9-11,24H,1-2,5-6,8H2,(H2,25,26,28,29)
InChIKeyJBZXCVABVKSMFW-UHFFFAOYSA-N
MW437.86 g/mol
LogP3.85
Rot. Bonds9

About 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 123379677) has the molecular formula C19H19ClF3N7 and a molecular weight of 437.86 g/mol. Its IUPAC name is 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID123379677
Molecular FormulaC19H19ClF3N7
Molecular Weight437.86 g/mol
Exact Mass437.13
IUPAC Name5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(F)c(CNc2nc(Nc3cnn(CCNC4CC4)c3)ncc2Cl)c1F
InChIInChI=1S/C19H19ClF3N7/c20-14-9-26-19(28-12-7-27-30(10-12)6-5-24-11-1-2-11)29-18(14)25-8-13-15(21)3-4-16(22)17(13)23/h3-4,7,9-11,24H,1-2,5-6,8H2,(H2,25,26,28,29)
InChIKeyJBZXCVABVKSMFW-UHFFFAOYSA-N
XLogP3.85
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 90022775
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
5-chloro-4-N-[1-(2,5-difluorophenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240951
5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 155017513

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (CID 123379677) is 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1ccc(F)c(CNc2nc(Nc3cnn(CCNC4CC4)c3)ncc2Cl)c1F.
What is the InChIKey of 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is JBZXCVABVKSMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7/c20-14-9-26-19(28-12-7-27-30(10-12)6-5-24-11-1-2-11)29-18(14)25-8-13-15(21)3-4-16(22)17(13)23/h3-4,7,9-11,24H,1-2,5-6,8H2,(H2,25,26,28,29).
What are the key properties of 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 437.86 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[1-[2-(cyclopropylamino)ethyl]pyrazol-4-yl]-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123379677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).