N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C30H32F2N6O4S — CID 86273188

IUPACN-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(OCC4CC4)c3n2)cn1
InChIInChI=1S/C30H32F2N6O4S/c31-9-2-14-43(39,40)37-24-4-1-3-22(27(24)32)21-15-23-28(25(16-21)42-18-19-5-6-19)35-29(20-7-8-26(33)34-17-20)36-30(23)38-10-12-41-13-11-38/h1,3-4,7-8,15-17,19,37H,2,5-6,9-14,18H2,(H2,33,34)
InChIKeyOFHLDVZCBNBQHY-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.81
Rot. Bonds11

About N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86273188) has the molecular formula C30H32F2N6O4S and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86273188
Molecular FormulaC30H32F2N6O4S
Molecular Weight610.69 g/mol
Exact Mass610.22
IUPAC NameN-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(OCC4CC4)c3n2)cn1
InChIInChI=1S/C30H32F2N6O4S/c31-9-2-14-43(39,40)37-24-4-1-3-22(27(24)32)21-15-23-28(25(16-21)42-18-19-5-6-19)35-29(20-7-8-26(33)34-17-20)36-30(23)38-10-12-41-13-11-38/h1,3-4,7-8,15-17,19,37H,2,5-6,9-14,18H2,(H2,33,34)
InChIKeyOFHLDVZCBNBQHY-UHFFFAOYSA-N
XLogP4.81
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86273188) is N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(OCC4CC4)c3n2)cn1.
What is the InChIKey of N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is OFHLDVZCBNBQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4S/c31-9-2-14-43(39,40)37-24-4-1-3-22(27(24)32)21-15-23-28(25(16-21)42-18-19-5-6-19)35-29(20-7-8-26(33)34-17-20)36-30(23)38-10-12-41-13-11-38/h1,3-4,7-8,15-17,19,37H,2,5-6,9-14,18H2,(H2,33,34).
What are the key properties of N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 610.69 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86273188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).