ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone

C27H32F3N5O3 — CID 143558608

IUPACethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone
SMILESCC.O=C(c1ccc(Nc2ncc3c(C(F)(F)F)ccc(OC4CCNCC4)c3n2)cc1)N1CCOCC1
InChIInChI=1S/C25H26F3N5O3.C2H6/c26-25(27,28)20-5-6-21(36-18-7-9-29-10-8-18)22-19(20)15-30-24(32-22)31-17-3-1-16(2-4-17)23(34)33-11-13-35-14-12-33;1-2/h1-6,15,18,29H,7-14H2,(H,30,31,32);1-2H3
InChIKeyVOMWFFQTNZXBDM-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.02
Rot. Bonds5

About ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone

ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone (PubChem CID 143558608) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Nameethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone
PubChem CID143558608
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Nameethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone
SMILESCC.O=C(c1ccc(Nc2ncc3c(C(F)(F)F)ccc(OC4CCNCC4)c3n2)cc1)N1CCOCC1
InChIInChI=1S/C25H26F3N5O3.C2H6/c26-25(27,28)20-5-6-21(36-18-7-9-29-10-8-18)22-19(20)15-30-24(32-22)31-17-3-1-16(2-4-17)23(34)33-11-13-35-14-12-33;1-2/h1-6,15,18,29H,7-14H2,(H,30,31,32);1-2H3
InChIKeyVOMWFFQTNZXBDM-UHFFFAOYSA-N
XLogP5.02
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 88954305
morpholin-4-yl-[4-[[8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-yl]amino]phenyl]methanone
CID 67102421
2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
CID 59199229
methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate
CID 137420168
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 71219382
[2-(4-tert-butylanilino)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252130
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444

Frequently Asked Questions

What is the IUPAC name of ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone?
The IUPAC name of ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone (CID 143558608) is ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone?
The canonical SMILES for ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone is CC.O=C(c1ccc(Nc2ncc3c(C(F)(F)F)ccc(OC4CCNCC4)c3n2)cc1)N1CCOCC1.
What is the InChIKey of ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone?
The InChIKey is VOMWFFQTNZXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C2H6/c26-25(27,28)20-5-6-21(36-18-7-9-29-10-8-18)22-19(20)15-30-24(32-22)31-17-3-1-16(2-4-17)23(34)33-11-13-35-14-12-33;1-2/h1-6,15,18,29H,7-14H2,(H,30,31,32);1-2H3.
What are the key properties of ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone?
ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone has a molecular weight of 531.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;morpholin-4-yl-[4-[[8-piperidin-4-yloxy-5-(trifluoromethyl)quinazolin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 143558608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).