(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one

C26H31ClFN5O2 — CID 71097575

IUPAC(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one
SMILESCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1CC1CCN(C(=O)[C@@H](C)N(C)C)CC1
InChIInChI=1S/C26H31ClFN5O2/c1-16(32(2)3)26(34)33-10-8-17(9-11-33)12-18-13-22-19(14-23(18)35-4)25(30-15-29-22)31-21-7-5-6-20(27)24(21)28/h5-7,13-17H,8-12H2,1-4H3,(H,29,30,31)/t16-/m1/s1
InChIKeySCAWHPLVHLIVLW-MRXNPFEDSA-N
MW500.02 g/mol
LogP4.91
Rot. Bonds7

About (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one

(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one (PubChem CID 71097575) has the molecular formula C26H31ClFN5O2 and a molecular weight of 500.02 g/mol. Its IUPAC name is (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one
PubChem CID71097575
Molecular FormulaC26H31ClFN5O2
Molecular Weight500.02 g/mol
Exact Mass499.22
IUPAC Name(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one
SMILESCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1CC1CCN(C(=O)[C@@H](C)N(C)C)CC1
InChIInChI=1S/C26H31ClFN5O2/c1-16(32(2)3)26(34)33-10-8-17(9-11-33)12-18-13-22-19(14-23(18)35-4)25(30-15-29-22)31-21-7-5-6-20(27)24(21)28/h5-7,13-17H,8-12H2,1-4H3,(H,29,30,31)/t16-/m1/s1
InChIKeySCAWHPLVHLIVLW-MRXNPFEDSA-N
XLogP4.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one?
The IUPAC name of (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one (CID 71097575) is (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one.
What is the SMILES notation for (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one?
The canonical SMILES for (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one is COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1CC1CCN(C(=O)[C@@H](C)N(C)C)CC1.
What is the InChIKey of (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one?
The InChIKey is SCAWHPLVHLIVLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31ClFN5O2/c1-16(32(2)3)26(34)33-10-8-17(9-11-33)12-18-13-22-19(14-23(18)35-4)25(30-15-29-22)31-21-7-5-6-20(27)24(21)28/h5-7,13-17H,8-12H2,1-4H3,(H,29,30,31)/t16-/m1/s1.
What are the key properties of (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one?
(2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one has a molecular weight of 500.02 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methyl]piperidin-1-yl]-2-(dimethylamino)propan-1-one is sourced from PubChem (CID 71097575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).