tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate

C24H32F4N6O2 — CID 169429066

About tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 169429066) has the molecular formula C24H32F4N6O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
• PubChem CID: 169429066
• Molecular Formula: C24H32F4N6O2
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.25
• IUPAC Name: tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1ncc2cc(C(F)F)nc(N[C@@H]3CCCC3(F)F)c2n1
• InChI: InChI=1S/C24H32F4N6O2/c1-13-12-34(22(35)36-23(2,3)4)9-7-15(13)31-21-29-11-14-10-16(19(25)26)30-20(18(14)33-21)32-17-6-5-8-24(17,27)28/h10-11,13,15,17,19H,5-9,12H2,1-4H3,(H,30,32)(H,29,31,33)/t13-,15+,17-/m1/s1
• InChIKey: IUCBKFYHAZXUSO-UKPHBRMFSA-N
• XLogP: 5.62
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate (CID 169429066) is tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1ncc2cc(C(F)F)nc(N[C@@H]3CCCC3(F)F)c2n1.

What is the InChIKey of tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?

The InChIKey is IUCBKFYHAZXUSO-UKPHBRMFSA-N. The full InChI is InChI=1S/C24H32F4N6O2/c1-13-12-34(22(35)36-23(2,3)4)9-7-15(13)31-21-29-11-14-10-16(19(25)26)30-20(18(14)33-21)32-17-6-5-8-24(17,27)28/h10-11,13,15,17,19H,5-9,12H2,1-4H3,(H,30,32)(H,29,31,33)/t13-,15+,17-/m1/s1.

What are the key properties of tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?

tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 512.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169429066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).