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

C22H20ClF2N5O — CID 177000613

IUPAC1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1
InChIInChI=1S/C22H20ClF2N5O/c1-20(2,31)22(24,25)14-5-3-4-13(8-14)10-27-18-15-9-16(21(11-26)6-7-21)17(23)30-19(15)29-12-28-18/h3-5,8-9,12,31H,6-7,10H2,1-2H3,(H,27,28,29,30)
InChIKeyGZTAKSQUWPPMHV-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.71
Rot. Bonds6

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

1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 177000613) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-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-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID177000613
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)C(F)(F)c1cccc(CNc2ncnc3nc(Cl)c(C4(C#N)CC4)cc23)c1
InChIInChI=1S/C22H20ClF2N5O/c1-20(2,31)22(24,25)14-5-3-4-13(8-14)10-27-18-15-9-16(21(11-26)6-7-21)17(23)30-19(15)29-12-28-18/h3-5,8-9,12,31H,6-7,10H2,1-2H3,(H,27,28,29,30)
InChIKeyGZTAKSQUWPPMHV-UHFFFAOYSA-N
XLogP4.71
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-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-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 177000613) is 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-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-hydroxy-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-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is CC(C)(O)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-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is GZTAKSQUWPPMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c1-20(2,31)22(24,25)14-5-3-4-13(8-14)10-27-18-15-9-16(21(11-26)6-7-21)17(23)30-19(15)29-12-28-18/h3-5,8-9,12,31H,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-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 443.89 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177000613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).