N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

C23H20F2N4O2 — CID 118036427

IUPACN-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)N[C@@H]1CCCC1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1
InChIInChI=1S/C23H20F2N4O2/c1-3-20(30)27-17-5-4-6-18(17)29-23-26-12-14-11-13(7-9-16(14)28-23)21-15(24)8-10-19(31-2)22(21)25/h1,7-12,17-18H,4-6H2,2H3,(H,27,30)(H,26,28,29)/t17-,18?/m1/s1
InChIKeyUSBIAIATFYCLGM-QNSVNVJESA-N
MW422.44 g/mol
LogP3.67
Rot. Bonds5

About N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (PubChem CID 118036427) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
PubChem CID118036427
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)N[C@@H]1CCCC1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1
InChIInChI=1S/C23H20F2N4O2/c1-3-20(30)27-17-5-4-6-18(17)29-23-26-12-14-11-13(7-9-16(14)28-23)21-15(24)8-10-19(31-2)22(21)25/h1,7-12,17-18H,4-6H2,2H3,(H,27,30)(H,26,28,29)/t17-,18?/m1/s1
InChIKeyUSBIAIATFYCLGM-QNSVNVJESA-N
XLogP3.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide with MolForge

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Related Compounds

[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
CID 118036580
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 123610363
4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide
CID 123700640
N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 118041400
6-bromo-2-chloroquinazoline;tert-butyl 2-[(1R,2R)-2-aminocyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[(6-bromoquinazolin-2-yl)amino]cyclopentyl]acetate;tert-butyl 2-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]acetate;cis-(1R,2S)-1-N-[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]cyclopentane-1,2-diamine;(2,6-difluoro-3-methoxyphenyl)boronic acid;1-[(1R,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]but-3-yn-2-one;prop-2-ynoic acid
CID 160996863
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide
CID 158378833
[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
CID 118036610
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036245
N-[6-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833152
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The IUPAC name of N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (CID 118036427) is N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.
What is the SMILES notation for N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The canonical SMILES for N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is C#CC(=O)N[C@@H]1CCCC1Nc1ncc2cc(-c3c(F)ccc(OC)c3F)ccc2n1.
What is the InChIKey of N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The InChIKey is USBIAIATFYCLGM-QNSVNVJESA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-3-20(30)27-17-5-4-6-18(17)29-23-26-12-14-11-13(7-9-16(14)28-23)21-15(24)8-10-19(31-2)22(21)25/h1,7-12,17-18H,4-6H2,2H3,(H,27,30)(H,26,28,29)/t17-,18?/m1/s1.
What are the key properties of N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide has a molecular weight of 422.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is sourced from PubChem (CID 118036427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).