[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol

C26H32ClN5O4 — CID 44581068

IUPAC[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol
SMILESCOc1cc2nc(N3CCC(N4CCOC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C26H32ClN5O4/c1-34-23-13-21-22(14-24(23)35-2)29-26(30-25(21)28-18-5-3-17(27)4-6-18)31-9-7-19(8-10-31)32-11-12-36-20(15-32)16-33/h3-6,13-14,19-20,33H,7-12,15-16H2,1-2H3,(H,28,29,30)
InChIKeyJHZGCUVRJZBRDR-UHFFFAOYSA-N
MW514.03 g/mol
LogP3.71
Rot. Bonds7

About [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol

[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol (PubChem CID 44581068) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol
PubChem CID44581068
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol
SMILESCOc1cc2nc(N3CCC(N4CCOC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C26H32ClN5O4/c1-34-23-13-21-22(14-24(23)35-2)29-26(30-25(21)28-18-5-3-17(27)4-6-18)31-9-7-19(8-10-31)32-11-12-36-20(15-32)16-33/h3-6,13-14,19-20,33H,7-12,15-16H2,1-2H3,(H,28,29,30)
InChIKeyJHZGCUVRJZBRDR-UHFFFAOYSA-N
XLogP3.71
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol (CID 44581068) is [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol is COc1cc2nc(N3CCC(N4CCOC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC.
What is the InChIKey of [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is JHZGCUVRJZBRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-34-23-13-21-22(14-24(23)35-2)29-26(30-25(21)28-18-5-3-17(27)4-6-18)31-9-7-19(8-10-31)32-11-12-36-20(15-32)16-33/h3-6,13-14,19-20,33H,7-12,15-16H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol?
[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 514.03 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 44581068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).