4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol

C25H30F2N6O2 — CID 164917238

IUPAC4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol
SMILES[H]/N=c1/c(C2CCC(O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)CO)c3)nc(C)nc2n1/C=N/[H]
InChIInChI=1S/C25H30F2N6O2/c1-14(17-4-3-5-18(10-17)25(26,27)12-34)30-23-21-11-20(16-6-8-19(35)9-7-16)22(29)33(13-28)24(21)32-15(2)31-23/h3-5,10-11,13-14,16,19,28-29,34-35H,6-9,12H2,1-2H3,(H,30,31,32)/b28-13+,29-22-/t14-,16?,19?/m1/s1
InChIKeyNDXHAMVHGJIBMX-QYCFUVJJSA-N
MW484.55 g/mol
LogP3.95
Rot. Bonds7

About 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol

4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol (PubChem CID 164917238) has the molecular formula C25H30F2N6O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol
PubChem CID164917238
Molecular FormulaC25H30F2N6O2
Molecular Weight484.55 g/mol
Exact Mass484.24
IUPAC Name4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol
SMILES[H]/N=c1/c(C2CCC(O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)CO)c3)nc(C)nc2n1/C=N/[H]
InChIInChI=1S/C25H30F2N6O2/c1-14(17-4-3-5-18(10-17)25(26,27)12-34)30-23-21-11-20(16-6-8-19(35)9-7-16)22(29)33(13-28)24(21)32-15(2)31-23/h3-5,10-11,13-14,16,19,28-29,34-35H,6-9,12H2,1-2H3,(H,30,31,32)/b28-13+,29-22-/t14-,16?,19?/m1/s1
InChIKeyNDXHAMVHGJIBMX-QYCFUVJJSA-N
XLogP3.95
TPSA130.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethanol
CID 164918150
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919119
2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
CID 174192452
4-[[(1R)-1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-8-hex-5-enyl-2-methylpyrido[2,3-d]pyrimidin-7-one
CID 169313870
5-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 164917184
2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
CID 166541137
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222492
4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 170308075
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone
CID 176827308

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol (CID 164917238) is 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol is [H]/N=c1/c(C2CCC(O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)CO)c3)nc(C)nc2n1/C=N/[H].
What is the InChIKey of 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol?
The InChIKey is NDXHAMVHGJIBMX-QYCFUVJJSA-N. The full InChI is InChI=1S/C25H30F2N6O2/c1-14(17-4-3-5-18(10-17)25(26,27)12-34)30-23-21-11-20(16-6-8-19(35)9-7-16)22(29)33(13-28)24(21)32-15(2)31-23/h3-5,10-11,13-14,16,19,28-29,34-35H,6-9,12H2,1-2H3,(H,30,31,32)/b28-13+,29-22-/t14-,16?,19?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol?
4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol has a molecular weight of 484.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-imino-8-methanimidoyl-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 164917238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).