N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide

C25H29N9O — CID 135355994

IUPACN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)n1
InChIInChI=1S/C25H29N9O/c1-16(2)34-28-14-23(32-34)24(35)30-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-26-25(31-21)29-19-13-27-33(3)15-19/h8-16,22H,4-7H2,1-3H3,(H,30,35)(H,26,29,31)
InChIKeyYUIPLFNJNKKGNJ-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.99
Rot. Bonds6

About N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide

N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide (PubChem CID 135355994) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide
PubChem CID135355994
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC NameN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)n1
InChIInChI=1S/C25H29N9O/c1-16(2)34-28-14-23(32-34)24(35)30-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-26-25(31-21)29-19-13-27-33(3)15-19/h8-16,22H,4-7H2,1-3H3,(H,30,35)(H,26,29,31)
InChIKeyYUIPLFNJNKKGNJ-UHFFFAOYSA-N
XLogP3.99
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide?
The IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide (CID 135355994) is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide is CC(C)n1ncc(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)n1.
What is the InChIKey of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide?
The InChIKey is YUIPLFNJNKKGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-16(2)34-28-14-23(32-34)24(35)30-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-26-25(31-21)29-19-13-27-33(3)15-19/h8-16,22H,4-7H2,1-3H3,(H,30,35)(H,26,29,31).
What are the key properties of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide?
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 135355994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).