trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C25H28N8O3 — CID 155678001

IUPACtrans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2CNc2cnn(-c3ccccc3)n2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H28N8O3/c1-16-22(36-19-10-6-7-17(11-19)25(34)35)14-27-24(30-16)20-12-28-32(2)21(20)13-26-23-15-29-33(31-23)18-8-4-3-5-9-18/h3-5,8-9,12,14-15,17,19H,6-7,10-11,13H2,1-2H3,(H,26,31)(H,34,35)/t17-,19-/m0/s1
InChIKeyMQYPDYBBTZWXTR-HKUYNNGSSA-N
MW488.55 g/mol
LogP3.40
Rot. Bonds8

About trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 155678001) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID155678001
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Nametrans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2CNc2cnn(-c3ccccc3)n2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H28N8O3/c1-16-22(36-19-10-6-7-17(11-19)25(34)35)14-27-24(30-16)20-12-28-32(2)21(20)13-26-23-15-29-33(31-23)18-8-4-3-5-9-18/h3-5,8-9,12,14-15,17,19H,6-7,10-11,13H2,1-2H3,(H,26,31)(H,34,35)/t17-,19-/m0/s1
InChIKeyMQYPDYBBTZWXTR-HKUYNNGSSA-N
XLogP3.40
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid 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 trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 155678001) is trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2cnn(C)c2CNc2cnn(-c3ccccc3)n2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is MQYPDYBBTZWXTR-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-16-22(36-19-10-6-7-17(11-19)25(34)35)14-27-24(30-16)20-12-28-32(2)21(20)13-26-23-15-29-33(31-23)18-8-4-3-5-9-18/h3-5,8-9,12,14-15,17,19H,6-7,10-11,13H2,1-2H3,(H,26,31)(H,34,35)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).