6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride

C46H51ClF7N11O3 — CID 175781081

About 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride

6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride (PubChem CID 175781081) has the molecular formula C46H51ClF7N11O3 and a molecular weight of 974.43 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride
• PubChem CID: 175781081
• Molecular Formula: C46H51ClF7N11O3
• Molecular Weight: 974.43 g/mol
• Exact Mass: 973.38
• IUPAC Name: 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CC(F)C(N(C(=O)O)C(C)(C)C)C3)ncc2n1.Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CNC3)ncc2n1.Cl
• InChI: InChI=1S/C26H30F4N6O2.C20H20F3N5O.ClH/c1-13(15-7-6-8-16(22(15)28)23(29)30)32-24-17-9-21(31-10-19(17)33-14(2)34-24)35-11-18(27)20(12-35)36(25(37)38)26(3,4)5;1-10(13-4-3-5-14(18(13)21)19(22)23)26-20-15-6-17(29-12-7-24-8-12)25-9-16(15)27-11(2)28-20;/h6-10,13,18,20,23H,11-12H2,1-5H3,(H,37,38)(H,32,33,34);3-6,9-10,12,19,24H,7-8H2,1-2H3,(H,26,27,28);1H/t13-,18?,20?;10-;/m11./s1
• InChIKey: FWFFLOSZJCISLI-SAYKCZJOSA-N
• XLogP: 10.24
• TPSA: 166.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.43
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride?

The IUPAC name of 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride (CID 175781081) is 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride.

What is the SMILES notation for 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride?

The canonical SMILES for 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CC(F)C(N(C(=O)O)C(C)(C)C)C3)ncc2n1.Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CNC3)ncc2n1.Cl.

What is the InChIKey of 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride?

The InChIKey is FWFFLOSZJCISLI-SAYKCZJOSA-N. The full InChI is InChI=1S/C26H30F4N6O2.C20H20F3N5O.ClH/c1-13(15-7-6-8-16(22(15)28)23(29)30)32-24-17-9-21(31-10-19(17)33-14(2)34-24)35-11-18(27)20(12-35)36(25(37)38)26(3,4)5;1-10(13-4-3-5-14(18(13)21)19(22)23)26-20-15-6-17(29-12-7-24-8-12)25-9-16(15)27-11(2)28-20;/h6-10,13,18,20,23H,11-12H2,1-5H3,(H,37,38)(H,32,33,34);3-6,9-10,12,19,24H,7-8H2,1-2H3,(H,26,27,28);1H/t13-,18?,20?;10-;/m11./s1.

What are the key properties of 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride?

6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride has a molecular weight of 974.43 g/mol, XLogP of 10.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-yloxy)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine;tert-butyl-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-fluoropyrrolidin-3-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 175781081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).