1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide

C22H25F3N6O2S — CID 175335559

IUPAC1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCCC(S(N)(=O)=O)C3)ncc2n1
InChIInChI=1S/C22H25F3N6O2S/c1-12(15-6-3-7-16(20(15)23)21(24)25)28-22-17-9-19(27-10-18(17)29-13(2)30-22)31-8-4-5-14(11-31)34(26,32)33/h3,6-7,9-10,12,14,21H,4-5,8,11H2,1-2H3,(H2,26,32,33)(H,28,29,30)
InChIKeyISKHDDLUUKVZDH-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide

1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide (PubChem CID 175335559) has the molecular formula C22H25F3N6O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide.

Molecular Properties

Compound Name1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide
PubChem CID175335559
Molecular FormulaC22H25F3N6O2S
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCCC(S(N)(=O)=O)C3)ncc2n1
InChIInChI=1S/C22H25F3N6O2S/c1-12(15-6-3-7-16(20(15)23)21(24)25)28-22-17-9-19(27-10-18(17)29-13(2)30-22)31-8-4-5-14(11-31)34(26,32)33/h3,6-7,9-10,12,14,21H,4-5,8,11H2,1-2H3,(H2,26,32,33)(H,28,29,30)
InChIKeyISKHDDLUUKVZDH-UHFFFAOYSA-N
XLogP3.84
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166057881
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
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,15-dimethyl-2,10-dioxa-5,14,16-triazatricyclo[9.8.0.013,18]nonadeca-1(11),12,14,16,18-pentaen-6-one
CID 167227532
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
CID 166527412
2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
CID 171513064
N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 175335378

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide?
The IUPAC name of 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide (CID 175335559) is 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide.
What is the SMILES notation for 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide?
The canonical SMILES for 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCCC(S(N)(=O)=O)C3)ncc2n1.
What is the InChIKey of 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide?
The InChIKey is ISKHDDLUUKVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S/c1-12(15-6-3-7-16(20(15)23)21(24)25)28-22-17-9-19(27-10-18(17)29-13(2)30-22)31-8-4-5-14(11-31)34(26,32)33/h3,6-7,9-10,12,14,21H,4-5,8,11H2,1-2H3,(H2,26,32,33)(H,28,29,30).
What are the key properties of 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide?
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide has a molecular weight of 494.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide is sourced from PubChem (CID 175335559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).