1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C22H20ClF2N5 — CID 164918918

IUPAC1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1
InChIInChI=1S/C22H20ClF2N5/c1-13(2)22(24,25)15-5-3-4-14(8-15)10-27-19-16-9-17(21(11-26)6-7-21)18(23)30-20(16)29-12-28-19/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,27,28,29,30)
InChIKeyRGVJBJUCTBBXSX-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.59
Rot. Bonds6

About 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918918) has the molecular formula C22H20ClF2N5 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164918918
Molecular FormulaC22H20ClF2N5
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(C)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1
InChIInChI=1S/C22H20ClF2N5/c1-13(2)22(24,25)15-5-3-4-14(8-15)10-27-19-16-9-17(21(11-26)6-7-21)18(23)30-20(16)29-12-28-19/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,27,28,29,30)
InChIKeyRGVJBJUCTBBXSX-UHFFFAOYSA-N
XLogP5.59
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 177000613
1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 177000216
4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308132
1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918356
6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 170308066
6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
CID 62663421
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
CID 116992089
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 142682778
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918184
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 171502829
4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine
CID 156548031

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918918) is 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is CC(C)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1.
What is the InChIKey of 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is RGVJBJUCTBBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5/c1-13(2)22(24,25)15-5-3-4-14(8-15)10-27-19-16-9-17(21(11-26)6-7-21)18(23)30-20(16)29-12-28-19/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 427.89 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).