4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide

C26H24ClFN6O2 — CID 71181177

IUPAC4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H24ClFN6O2/c27-21-15-19(4-5-22(21)28)31-25-20-14-17(26(35)30-8-9-34-10-12-36-13-11-34)3-6-23(20)32-24(33-25)18-2-1-7-29-16-18/h1-7,14-16H,8-13H2,(H,30,35)(H,31,32,33)
InChIKeyYISVHQQCSOLMEX-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.29
Rot. Bonds7

About 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide (PubChem CID 71181177) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
PubChem CID71181177
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H24ClFN6O2/c27-21-15-19(4-5-22(21)28)31-25-20-14-17(26(35)30-8-9-34-10-12-36-13-11-34)3-6-23(20)32-24(33-25)18-2-1-7-29-16-18/h1-7,14-16H,8-13H2,(H,30,35)(H,31,32,33)
InChIKeyYISVHQQCSOLMEX-UHFFFAOYSA-N
XLogP4.29
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide (CID 71181177) is 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide is O=C(NCCN1CCOCC1)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The InChIKey is YISVHQQCSOLMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c27-21-15-19(4-5-22(21)28)31-25-20-14-17(26(35)30-8-9-34-10-12-36-13-11-34)3-6-23(20)32-24(33-25)18-2-1-7-29-16-18/h1-7,14-16H,8-13H2,(H,30,35)(H,31,32,33).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide has a molecular weight of 506.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylquinazoline-6-carboxamide is sourced from PubChem (CID 71181177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).