4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C28H24ClF2N7O3 — CID 90789925

IUPAC4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C28H24ClF2N7O3/c1-2-25(39)36-24-13-18-22(14-32-24)33-15-34-27(18)35-16-6-7-23(19(29)12-16)41-17-8-10-38(11-9-17)28(40)37-26-20(30)4-3-5-21(26)31/h2-7,12-15,17H,1,8-11H2,(H,37,40)(H,32,36,39)(H,33,34,35)
InChIKeyQNUSDXKWDCBIQN-UHFFFAOYSA-N
MW580.00 g/mol
LogP5.90
Rot. Bonds7

About 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 90789925) has the molecular formula C28H24ClF2N7O3 and a molecular weight of 580.00 g/mol. Its IUPAC name is 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID90789925
Molecular FormulaC28H24ClF2N7O3
Molecular Weight580.00 g/mol
Exact Mass579.16
IUPAC Name4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C28H24ClF2N7O3/c1-2-25(39)36-24-13-18-22(14-32-24)33-15-34-27(18)35-16-6-7-23(19(29)12-16)41-17-8-10-38(11-9-17)28(40)37-26-20(30)4-3-5-21(26)31/h2-7,12-15,17H,1,8-11H2,(H,37,40)(H,32,36,39)(H,33,34,35)
InChIKeyQNUSDXKWDCBIQN-UHFFFAOYSA-N
XLogP5.90
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
CID 11226183
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053025
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
CID 90805697
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 90789925) is 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(Cl)c3)ncnc2cn1.
What is the InChIKey of 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is QNUSDXKWDCBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N7O3/c1-2-25(39)36-24-13-18-22(14-32-24)33-15-34-27(18)35-16-6-7-23(19(29)12-16)41-17-8-10-38(11-9-17)28(40)37-26-20(30)4-3-5-21(26)31/h2-7,12-15,17H,1,8-11H2,(H,37,40)(H,32,36,39)(H,33,34,35).
What are the key properties of 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 580.00 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 90789925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).