2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C27H25F6N7 — CID 142751199

IUPAC2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCCn1cc(-c2cnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C27H25F6N7/c1-2-7-40-15-18(13-36-40)23-14-35-25(38-22-10-19(26(28,29)30)9-20(11-22)27(31,32)33)39-24(23)37-21-4-3-16-5-6-34-12-17(16)8-21/h3-4,8-11,13-15,34H,2,5-7,12H2,1H3,(H2,35,37,38,39)
InChIKeyFECSXNXXQKGAJO-UHFFFAOYSA-N
MW561.53 g/mol
LogP6.92
Rot. Bonds7

About 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751199) has the molecular formula C27H25F6N7 and a molecular weight of 561.53 g/mol. Its IUPAC name is 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751199
Molecular FormulaC27H25F6N7
Molecular Weight561.53 g/mol
Exact Mass561.21
IUPAC Name2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCCn1cc(-c2cnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C27H25F6N7/c1-2-7-40-15-18(13-36-40)23-14-35-25(38-22-10-19(26(28,29)30)9-20(11-22)27(31,32)33)39-24(23)37-21-4-3-16-5-6-34-12-17(16)8-21/h3-4,8-11,13-15,34H,2,5-7,12H2,1H3,(H2,35,37,38,39)
InChIKeyFECSXNXXQKGAJO-UHFFFAOYSA-N
XLogP6.92
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751199) is 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is CCCn1cc(-c2cnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1.
What is the InChIKey of 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is FECSXNXXQKGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7/c1-2-7-40-15-18(13-36-40)23-14-35-25(38-22-10-19(26(28,29)30)9-20(11-22)27(31,32)33)39-24(23)37-21-4-3-16-5-6-34-12-17(16)8-21/h3-4,8-11,13-15,34H,2,5-7,12H2,1H3,(H2,35,37,38,39).
What are the key properties of 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 561.53 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3,5-bis(trifluoromethyl)phenyl]-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).