5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C24H25F2N5S — CID 167548923

About 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 167548923) has the molecular formula C24H25F2N5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 167548923
• Molecular Formula: C24H25F2N5S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.18
• IUPAC Name: 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1nscc1-c1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F
• InChI: InChI=1S/C24H25F2N5S/c1-14-20(13-32-31-14)16-5-7-18-15(10-16)6-8-19(18)22-21(24(2,25)26)12-28-23(30-22)29-17-4-3-9-27-11-17/h5,7-8,10,12-13,17,27H,3-4,6,9,11H2,1-2H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: JVTZPUUCDXSEDR-KRWDZBQOSA-N
• XLogP: 5.17
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 167548923) is 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1nscc1-c1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F.

What is the InChIKey of 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is JVTZPUUCDXSEDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25F2N5S/c1-14-20(13-32-31-14)16-5-7-18-15(10-16)6-8-19(18)22-21(24(2,25)26)12-28-23(30-22)29-17-4-3-9-27-11-17/h5,7-8,10,12-13,17,27H,3-4,6,9,11H2,1-2H3,(H,28,29,30)/t17-/m0/s1.

What are the key properties of 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 453.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).