4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one

C22H23F3N6O — CID 166527412

IUPAC4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)C(=O)C3)cnc2n1
InChIInChI=1S/C22H23F3N6O/c1-12(15-5-4-6-16(19(15)23)20(24)25)27-22-17-9-14(10-26-21(17)28-13(2)29-22)31-8-7-30(3)18(32)11-31/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28,29)/t12-/m1/s1
InChIKeyCQIBCBWCYHVGMF-GFCCVEGCSA-N
MW444.46 g/mol
LogP3.86
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one (PubChem CID 166527412) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
PubChem CID166527412
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)C(=O)C3)cnc2n1
InChIInChI=1S/C22H23F3N6O/c1-12(15-5-4-6-16(19(15)23)20(24)25)27-22-17-9-14(10-26-21(17)28-13(2)29-22)31-8-7-30(3)18(32)11-31/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28,29)/t12-/m1/s1
InChIKeyCQIBCBWCYHVGMF-GFCCVEGCSA-N
XLogP3.86
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one (CID 166527412) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C)C(=O)C3)cnc2n1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one?
The InChIKey is CQIBCBWCYHVGMF-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12(15-5-4-6-16(19(15)23)20(24)25)27-22-17-9-14(10-26-21(17)28-13(2)29-22)31-8-7-30(3)18(32)11-31/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28,29)/t12-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one?
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one has a molecular weight of 444.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 166527412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).