2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C25H25F2N7 — CID 142751202

IUPAC2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCCn1cc(-c2cnc(Nc3cc(F)cc(F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C25H25F2N7/c1-2-7-34-15-18(13-30-34)23-14-29-25(32-22-10-19(26)9-20(27)11-22)33-24(23)31-21-4-3-16-5-6-28-12-17(16)8-21/h3-4,8-11,13-15,28H,2,5-7,12H2,1H3,(H2,29,31,32,33)
InChIKeyKMXWHWXTNYCRNJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.16
Rot. Bonds7

About 2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751202) has the molecular formula C25H25F2N7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-N-(3,5-difluorophenyl)-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-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751202
Molecular FormulaC25H25F2N7
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCCCn1cc(-c2cnc(Nc3cc(F)cc(F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C25H25F2N7/c1-2-7-34-15-18(13-30-34)23-14-29-25(32-22-10-19(26)9-20(27)11-22)33-24(23)31-21-4-3-16-5-6-28-12-17(16)8-21/h3-4,8-11,13-15,28H,2,5-7,12H2,1H3,(H2,29,31,32,33)
InChIKeyKMXWHWXTNYCRNJ-UHFFFAOYSA-N
XLogP5.16
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.16
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-difluorophenyl)-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-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751202) is 2-N-(3,5-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is CCCn1cc(-c2cnc(Nc3cc(F)cc(F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1.
What is the InChIKey of 2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is KMXWHWXTNYCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7/c1-2-7-34-15-18(13-30-34)23-14-29-25(32-22-10-19(26)9-20(27)11-22)33-24(23)31-21-4-3-16-5-6-28-12-17(16)8-21/h3-4,8-11,13-15,28H,2,5-7,12H2,1H3,(H2,29,31,32,33).
What are the key properties of 2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-(3,5-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 461.52 g/mol, XLogP of 5.16, 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-difluorophenyl)-5-(1-propylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).