(1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C24H29N9O3 — CID 144695348

About (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

(1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 144695348) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 144695348
• Molecular Formula: C24H29N9O3
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.24
• IUPAC Name: (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• SMILES: COCC(COC)n1cc(-c2ccc(-n3nnc4cnc(NC5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1
• InChI: InChI=1S/C24H29N9O3/c1-35-13-20(14-36-2)32-12-17(10-27-32)15-4-7-19(8-5-15)33-23-21(30-31-33)11-26-24(29-23)28-18-6-3-16(9-18)22(25)34/h4-5,7-8,10-12,16,18,20H,3,6,9,13-14H2,1-2H3,(H2,25,34)(H,26,28,29)/t16-,18?/m1/s1
• InChIKey: SEORHXBDUZWGQF-PYUWXLGESA-N
• XLogP: 1.97
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 144695348) is (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is COCC(COC)n1cc(-c2ccc(-n3nnc4cnc(NC5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1.

What is the InChIKey of (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is SEORHXBDUZWGQF-PYUWXLGESA-N. The full InChI is InChI=1S/C24H29N9O3/c1-35-13-20(14-36-2)32-12-17(10-27-32)15-4-7-19(8-5-15)33-23-21(30-31-33)11-26-24(29-23)28-18-6-3-16(9-18)22(25)34/h4-5,7-8,10-12,16,18,20H,3,6,9,13-14H2,1-2H3,(H2,25,34)(H,26,28,29)/t16-,18?/m1/s1.

What are the key properties of (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

(1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 144695348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).