ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide

C27H37FN6O2 — CID 143086472

IUPACethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide
SMILESCC.CNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(C)c4F)ncnc3cc2OC)CCCNC1
InChIInChI=1S/C25H31FN6O2.C2H6/c1-16-7-5-8-19(22(16)26)31-23-18-11-17(21(34-4)12-20(18)29-15-30-23)13-32(3)25(24(33)27-2)9-6-10-28-14-25;1-2/h5,7-8,11-12,15,28H,6,9-10,13-14H2,1-4H3,(H,27,33)(H,29,30,31);1-2H3
InChIKeyKTQXLZXXYUNIOE-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.16
Rot. Bonds7

About ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide

ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide (PubChem CID 143086472) has the molecular formula C27H37FN6O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Nameethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide
PubChem CID143086472
Molecular FormulaC27H37FN6O2
Molecular Weight496.63 g/mol
Exact Mass496.30
IUPAC Nameethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide
SMILESCC.CNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(C)c4F)ncnc3cc2OC)CCCNC1
InChIInChI=1S/C25H31FN6O2.C2H6/c1-16-7-5-8-19(22(16)26)31-23-18-11-17(21(34-4)12-20(18)29-15-30-23)13-32(3)25(24(33)27-2)9-6-10-28-14-25;1-2/h5,7-8,11-12,15,28H,6,9-10,13-14H2,1-4H3,(H,27,33)(H,29,30,31);1-2H3
InChIKeyKTQXLZXXYUNIOE-UHFFFAOYSA-N
XLogP4.16
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide?
The IUPAC name of ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide (CID 143086472) is ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide is CC.CNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(C)c4F)ncnc3cc2OC)CCCNC1.
What is the InChIKey of ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide?
The InChIKey is KTQXLZXXYUNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2.C2H6/c1-16-7-5-8-19(22(16)26)31-23-18-11-17(21(34-4)12-20(18)29-15-30-23)13-32(3)25(24(33)27-2)9-6-10-28-14-25;1-2/h5,7-8,11-12,15,28H,6,9-10,13-14H2,1-4H3,(H,27,33)(H,29,30,31);1-2H3.
What are the key properties of ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide?
ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 143086472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).