7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C25H31FN6O3S — CID 135390485

About 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135390485) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
• PubChem CID: 135390485
• Molecular Formula: C25H31FN6O3S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.22
• IUPAC Name: 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
• SMILES: CO[C@H]1CCC[C@@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NCC4CCNCC4)nc23)C1
• InChI: InChI=1S/C25H31FN6O3S/c1-34-17-3-2-4-18(12-17)35-20-11-16(26)5-6-19(20)31-22-21-24(30-14-29-22)36-25(32-21)23(33)28-13-15-7-9-27-10-8-15/h5-6,11,14-15,17-18,27H,2-4,7-10,12-13H2,1H3,(H,28,33)(H,29,30,31)/t17-,18+/m0/s1
• InChIKey: OSIRQAFPYFKALV-ZWKOTPCHSA-N
• XLogP: 4.03
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?

The IUPAC name of 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135390485) is 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?

The canonical SMILES for 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CO[C@H]1CCC[C@@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NCC4CCNCC4)nc23)C1.

What is the InChIKey of 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?

The InChIKey is OSIRQAFPYFKALV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-34-17-3-2-4-18(12-17)35-20-11-16(26)5-6-19(20)31-22-21-24(30-14-29-22)36-25(32-21)23(33)28-13-15-7-9-27-10-8-15/h5-6,11,14-15,17-18,27H,2-4,7-10,12-13H2,1H3,(H,28,33)(H,29,30,31)/t17-,18+/m0/s1.

What are the key properties of 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?

7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135390485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).