2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H27ClN6O4 — CID 155517127

IUPAC2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(OC(C)C(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C25H27ClN6O4/c1-16(24(34)32-11-13-35-14-12-32)36-18-9-7-17(8-10-18)29-25-28-15-20(26)22(31-25)30-21-6-4-3-5-19(21)23(33)27-2/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyWAPPPJLAYCCQJK-UHFFFAOYSA-N
MW510.98 g/mol
LogP3.60
Rot. Bonds8

About 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 155517127) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID155517127
Molecular FormulaC25H27ClN6O4
Molecular Weight510.98 g/mol
Exact Mass510.18
IUPAC Name2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(OC(C)C(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C25H27ClN6O4/c1-16(24(34)32-11-13-35-14-12-32)36-18-9-7-17(8-10-18)29-25-28-15-20(26)22(31-25)30-21-6-4-3-5-19(21)23(33)27-2/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyWAPPPJLAYCCQJK-UHFFFAOYSA-N
XLogP3.60
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
HG-10-102-01
CID 58539301
6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
CID 16040289
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
3-(2,6-Dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328716
3-(2,6-Dichlorophenyl)-1-methyl-7-({4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}amino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328718
6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 155517127) is 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OC(C)C(=O)N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is WAPPPJLAYCCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c1-16(24(34)32-11-13-35-14-12-32)36-18-9-7-17(8-10-18)29-25-28-15-20(26)22(31-25)30-21-6-4-3-5-19(21)23(33)27-2/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 510.98 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 155517127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).