N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide

C30H31F2N7O3 — CID 90805697

IUPACN-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C30H31F2N7O3/c1-19-14-21(36-29-23-16-28(38-10-12-41-13-11-38)33-17-26(23)34-18-35-29)3-5-27(19)42-22-6-8-39(9-7-22)30(40)37-25-15-20(31)2-4-24(25)32/h2-5,14-18,22H,6-13H2,1H3,(H,37,40)(H,34,35,36)
InChIKeyRKUNKVIANDBPTE-UHFFFAOYSA-N
MW575.62 g/mol
LogP5.27
Rot. Bonds6

About N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide

N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide (PubChem CID 90805697) has the molecular formula C30H31F2N7O3 and a molecular weight of 575.62 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
PubChem CID90805697
Molecular FormulaC30H31F2N7O3
Molecular Weight575.62 g/mol
Exact Mass575.25
IUPAC NameN-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C30H31F2N7O3/c1-19-14-21(36-29-23-16-28(38-10-12-41-13-11-38)33-17-26(23)34-18-35-29)3-5-27(19)42-22-6-8-39(9-7-22)30(40)37-25-15-20(31)2-4-24(25)32/h2-5,14-18,22H,6-13H2,1H3,(H,37,40)(H,34,35,36)
InChIKeyRKUNKVIANDBPTE-UHFFFAOYSA-N
XLogP5.27
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide with MolForge

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Related Compounds

cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
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
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 69056988
[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
CID 11226183
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide?
The IUPAC name of 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) is N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide is Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2cc(F)ccc2F)CC1.
What is the InChIKey of N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide?
The InChIKey is RKUNKVIANDBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O3/c1-19-14-21(36-29-23-16-28(38-10-12-41-13-11-38)33-17-26(23)34-18-35-29)3-5-27(19)42-22-6-8-39(9-7-22)30(40)37-25-15-20(31)2-4-24(25)32/h2-5,14-18,22H,6-13H2,1H3,(H,37,40)(H,34,35,36).
What are the key properties of N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide?
N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 90805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).