(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide

C23H25ClFN5O2 — CID 44564308

IUPAC(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C
InChIInChI=1S/C23H25ClFN5O2/c1-30-8-4-3-5-20(30)23(31)26-12-14-9-16-19(11-21(14)32-2)27-13-28-22(16)29-15-6-7-18(25)17(24)10-15/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m1/s1
InChIKeyLLRYWSSZZNXGSL-HXUWFJFHSA-N
MW457.94 g/mol
LogP4.28
Rot. Bonds6

About (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide

(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide (PubChem CID 44564308) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide
PubChem CID44564308
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C
InChIInChI=1S/C23H25ClFN5O2/c1-30-8-4-3-5-20(30)23(31)26-12-14-9-16-19(11-21(14)32-2)27-13-28-22(16)29-15-6-7-18(25)17(24)10-15/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m1/s1
InChIKeyLLRYWSSZZNXGSL-HXUWFJFHSA-N
XLogP4.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide (CID 44564308) is (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CNC(=O)[C@H]1CCCCN1C.
What is the InChIKey of (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is LLRYWSSZZNXGSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-30-8-4-3-5-20(30)23(31)26-12-14-9-16-19(11-21(14)32-2)27-13-28-22(16)29-15-6-7-18(25)17(24)10-15/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m1/s1.
What are the key properties of (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide?
(2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 44564308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).