2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C26H29N7O — CID 142751229

IUPAC2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(C(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C26H29N7O/c1-17(2)33-16-20(14-29-33)24-15-28-26(31-21-5-4-6-23(12-21)34-3)32-25(24)30-22-8-7-18-9-10-27-13-19(18)11-22/h4-8,11-12,14-17,27H,9-10,13H2,1-3H3,(H2,28,30,31,32)
InChIKeyRNUHCYHFEQLMQN-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.06
Rot. Bonds7

About 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751229) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID142751229
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ncc(-c3cnn(C(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1
InChIInChI=1S/C26H29N7O/c1-17(2)33-16-20(14-29-33)24-15-28-26(31-21-5-4-6-23(12-21)34-3)32-25(24)30-22-8-7-18-9-10-27-13-19(18)11-22/h4-8,11-12,14-17,27H,9-10,13H2,1-3H3,(H2,28,30,31,32)
InChIKeyRNUHCYHFEQLMQN-UHFFFAOYSA-N
XLogP5.06
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751229) is 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cccc(Nc2ncc(-c3cnn(C(C)C)c3)c(Nc3ccc4c(c3)CNCC4)n2)c1.
What is the InChIKey of 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is RNUHCYHFEQLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-17(2)33-16-20(14-29-33)24-15-28-26(31-21-5-4-6-23(12-21)34-3)32-25(24)30-22-8-7-18-9-10-27-13-19(18)11-22/h4-8,11-12,14-17,27H,9-10,13H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?
2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 455.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).