N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C23H26F3N7OS — CID 164585158

About N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 164585158) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 164585158
• Molecular Formula: C23H26F3N7OS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CO[C@H]1CCC(Nc2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1
• InChI: InChI=1S/C23H26F3N7OS/c1-12(2)33-9-7-15(31-33)18-17(23(24,25)26)16-19(28-13-5-6-14(11-13)34-4)29-20(30-22(16)35-18)21-27-8-10-32(21)3/h7-10,12-14H,5-6,11H2,1-4H3,(H,28,29,30)/t13?,14-/m0/s1
• InChIKey: PXGPJNFNLGBJKP-KZUDCZAMSA-N
• XLogP: 5.53
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 164585158) is N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is CO[C@H]1CCC(Nc2nc(-c3nccn3C)nc3sc(-c4ccn(C(C)C)n4)c(C(F)(F)F)c23)C1.

What is the InChIKey of N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is PXGPJNFNLGBJKP-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-12(2)33-9-7-15(31-33)18-17(23(24,25)26)16-19(28-13-5-6-14(11-13)34-4)29-20(30-22(16)35-18)21-27-8-10-32(21)3/h7-10,12-14H,5-6,11H2,1-4H3,(H,28,29,30)/t13?,14-/m0/s1.

What are the key properties of N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 505.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164585158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).