1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea

C28H37FN8O6S — CID 171740196

IUPAC1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(CCNC(=O)NO)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37FN8O6S/c1-42-26-23(35-44(2,40)41)14-19(16-31-26)24-22-15-21(29)13-20(25(22)33-27(32-24)37-9-11-43-12-10-37)17-36-7-4-18(5-8-36)3-6-30-28(38)34-39/h13-16,18,35,39H,3-12,17H2,1-2H3,(H2,30,34,38)
InChIKeyNVINRXSXJZRIDR-UHFFFAOYSA-N
MW632.72 g/mol
LogP2.34
Rot. Bonds10

About 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea

1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea (PubChem CID 171740196) has the molecular formula C28H37FN8O6S and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea.

Molecular Properties

Compound Name1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea
PubChem CID171740196
Molecular FormulaC28H37FN8O6S
Molecular Weight632.72 g/mol
Exact Mass632.25
IUPAC Name1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(CCNC(=O)NO)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37FN8O6S/c1-42-26-23(35-44(2,40)41)14-19(16-31-26)24-22-15-21(29)13-20(25(22)33-27(32-24)37-9-11-43-12-10-37)17-36-7-4-18(5-8-36)3-6-30-28(38)34-39/h13-16,18,35,39H,3-12,17H2,1-2H3,(H2,30,34,38)
InChIKeyNVINRXSXJZRIDR-UHFFFAOYSA-N
XLogP2.34
TPSA171.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea?
The IUPAC name of 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea (CID 171740196) is 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea.
What is the SMILES notation for 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea?
The canonical SMILES for 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(CCNC(=O)NO)CC4)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea?
The InChIKey is NVINRXSXJZRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O6S/c1-42-26-23(35-44(2,40)41)14-19(16-31-26)24-22-15-21(29)13-20(25(22)33-27(32-24)37-9-11-43-12-10-37)17-36-7-4-18(5-8-36)3-6-30-28(38)34-39/h13-16,18,35,39H,3-12,17H2,1-2H3,(H2,30,34,38).
What are the key properties of 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea?
1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea has a molecular weight of 632.72 g/mol, XLogP of 2.34, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]ethyl]-3-hydroxyurea is sourced from PubChem (CID 171740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).