5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H26ClN7 — CID 44621650

IUPAC5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc5c(c4)CCNC5)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C25H26ClN7/c1-14-9-22(15(2)8-20(14)18-4-5-19-12-27-7-6-17(19)11-18)29-25-28-13-21(26)24(31-25)30-23-10-16(3)32-33-23/h4-5,8-11,13,27H,6-7,12H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyXCLDNKHRMVDMJP-UHFFFAOYSA-N
MW459.99 g/mol
LogP5.58
Rot. Bonds5

About 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44621650) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44621650
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC Name5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc5c(c4)CCNC5)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C25H26ClN7/c1-14-9-22(15(2)8-20(14)18-4-5-19-12-27-7-6-17(19)11-18)29-25-28-13-21(26)24(31-25)30-23-10-16(3)32-33-23/h4-5,8-11,13,27H,6-7,12H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyXCLDNKHRMVDMJP-UHFFFAOYSA-N
XLogP5.58
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44621312
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
CID 70835638
5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 89203216
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
CID 25264976
5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 90867539
5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(4-piperidin-4-ylnaphthalen-1-yl)pyrimidine-2,4-diamine
CID 58257121
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
5-chloro-2-N-(3-methylcinnolin-5-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 67167332
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255060
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44621650) is 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc5c(c4)CCNC5)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is XCLDNKHRMVDMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7/c1-14-9-22(15(2)8-20(14)18-4-5-19-12-27-7-6-17(19)11-18)29-25-28-13-21(26)24(31-25)30-23-10-16(3)32-33-23/h4-5,8-11,13,27H,6-7,12H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 459.99 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).