1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H24FN5O — CID 171502829

IUPAC1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(C)F)c3C)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H24FN5O/c1-13-16(6-5-7-17(13)14(2)24)11-26-20-18-10-19(23(12-25)8-9-23)22(30-4)29-21(18)28-15(3)27-20/h5-7,10,14H,8-9,11H2,1-4H3,(H,26,27,28,29)
InChIKeyZXKVMGLKGINACM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 171502829) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID171502829
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(C)F)c3C)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H24FN5O/c1-13-16(6-5-7-17(13)14(2)24)11-26-20-18-10-19(23(12-25)8-9-23)22(30-4)29-21(18)28-15(3)27-20/h5-7,10,14H,8-9,11H2,1-4H3,(H,26,27,28,29)
InChIKeyZXKVMGLKGINACM-UHFFFAOYSA-N
XLogP4.85
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918356
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
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918222
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(1-methylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919280
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919064
1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 176945693
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919196
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919170
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918154
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918782
N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 168949065

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 171502829) is 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2nc(C)nc(NCc3cccc(C(C)F)c3C)c2cc1C1(C#N)CC1.
What is the InChIKey of 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is ZXKVMGLKGINACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-13-16(6-5-7-17(13)14(2)24)11-26-20-18-10-19(23(12-25)8-9-23)22(30-4)29-21(18)28-15(3)27-20/h5-7,10,14H,8-9,11H2,1-4H3,(H,26,27,28,29).
What are the key properties of 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).