2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C24H23ClFN7 — CID 154629138

IUPAC2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCn1cc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C24H23ClFN7/c1-2-33-14-17(12-29-33)22-13-28-24(31-21-9-18(25)8-19(26)10-21)32-23(22)30-20-4-3-15-5-6-27-11-16(15)7-20/h3-4,7-10,12-14,27H,2,5-6,11H2,1H3,(H2,28,30,31,32)
InChIKeyXSCLKUBSBVICTI-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.29
Rot. Bonds6

About 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 154629138) has the molecular formula C24H23ClFN7 and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID154629138
Molecular FormulaC24H23ClFN7
Molecular Weight463.95 g/mol
Exact Mass463.17
IUPAC Name2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCn1cc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C24H23ClFN7/c1-2-33-14-17(12-29-33)22-13-28-24(31-21-9-18(25)8-19(26)10-21)32-23(22)30-20-4-3-15-5-6-27-11-16(15)7-20/h3-4,7-10,12-14,27H,2,5-6,11H2,1H3,(H2,28,30,31,32)
InChIKeyXSCLKUBSBVICTI-UHFFFAOYSA-N
XLogP5.29
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751224
5-[1-(2-methylpropyl)pyrazol-4-yl]-2-N-(2-propan-2-ylphenyl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751245
2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751257
4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531598
5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 175357106
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
6-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 70864138
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 135377099
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzothiazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 166121036

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 154629138) is 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is CCn1cc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2Nc2ccc3c(c2)CNCC3)cn1.
What is the InChIKey of 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is XSCLKUBSBVICTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7/c1-2-33-14-17(12-29-33)22-13-28-24(31-21-9-18(25)8-19(26)10-21)32-23(22)30-20-4-3-15-5-6-27-11-16(15)7-20/h3-4,7-10,12-14,27H,2,5-6,11H2,1H3,(H2,28,30,31,32).
What are the key properties of 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 463.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-5-fluorophenyl)-5-(1-ethylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154629138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).