N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide

C32H29FN8O3 — CID 67514867

IUPACN-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-20(42)40(2)25-11-9-24(10-12-25)37-32(43)36-23-7-5-21(6-8-23)30-38-27-18-22(26-4-3-13-34-29(26)33)19-35-28(27)31(39-30)41-14-16-44-17-15-41/h3-13,18-19H,14-17H2,1-2H3,(H2,36,37,43)
InChIKeyFNKDKVGJDVFLEK-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.36
Rot. Bonds6

About N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide

N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide (PubChem CID 67514867) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide
PubChem CID67514867
Molecular FormulaC32H29FN8O3
Molecular Weight592.64 g/mol
Exact Mass592.23
IUPAC NameN-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-20(42)40(2)25-11-9-24(10-12-25)37-32(43)36-23-7-5-21(6-8-23)30-38-27-18-22(26-4-3-13-34-29(26)33)19-35-28(27)31(39-30)41-14-16-44-17-15-41/h3-13,18-19H,14-17H2,1-2H3,(H2,36,37,43)
InChIKeyFNKDKVGJDVFLEK-UHFFFAOYSA-N
XLogP5.36
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide (CID 67514867) is N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5F)cc4n3)cc2)cc1.
What is the InChIKey of N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is FNKDKVGJDVFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-20(42)40(2)25-11-9-24(10-12-25)37-32(43)36-23-7-5-21(6-8-23)30-38-27-18-22(26-4-3-13-34-29(26)33)19-35-28(27)31(39-30)41-14-16-44-17-15-41/h3-13,18-19H,14-17H2,1-2H3,(H2,36,37,43).
What are the key properties of N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide?
N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 592.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 67514867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).