N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C24H25F2N7O3S — CID 156677399

IUPACN-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESNc1nc(-c2ccc(NCCCO)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
InChIInChI=1S/C24H25F2N7O3S/c25-10-2-13-37(35,36)33-18-5-1-4-16(21(18)26)17-7-8-19-22(30-17)23(27)32-24(31-19)15-6-9-20(29-14-15)28-11-3-12-34/h1,4-9,14,33-34H,2-3,10-13H2,(H,28,29)(H2,27,31,32)
InChIKeyUKZKQELLBOSYAQ-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.37
Rot. Bonds11

About N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677399) has the molecular formula C24H25F2N7O3S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID156677399
Molecular FormulaC24H25F2N7O3S
Molecular Weight529.57 g/mol
Exact Mass529.17
IUPAC NameN-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESNc1nc(-c2ccc(NCCCO)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
InChIInChI=1S/C24H25F2N7O3S/c25-10-2-13-37(35,36)33-18-5-1-4-16(21(18)26)17-7-8-19-22(30-17)23(27)32-24(31-19)15-6-9-20(29-14-15)28-11-3-12-34/h1,4-9,14,33-34H,2-3,10-13H2,(H,28,29)(H2,27,31,32)
InChIKeyUKZKQELLBOSYAQ-UHFFFAOYSA-N
XLogP3.37
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677399) is N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1nc(-c2ccc(NCCCO)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12.
What is the InChIKey of N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is UKZKQELLBOSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3S/c25-10-2-13-37(35,36)33-18-5-1-4-16(21(18)26)17-7-8-19-22(30-17)23(27)32-24(31-19)15-6-9-20(29-14-15)28-11-3-12-34/h1,4-9,14,33-34H,2-3,10-13H2,(H,28,29)(H2,27,31,32).
What are the key properties of N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 529.57 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).