3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide

C24H29FN6O2 — CID 89127963

IUPAC3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Nc2nc(Nc3cccc(CCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C24H29FN6O2/c1-30(2)13-7-9-17-8-5-11-19(14-17)28-24-26-16-21(25)22(29-24)27-20-12-6-10-18(15-20)23(32)31(3)33-4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyLGSJNDZWUNZPQX-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.23
Rot. Bonds10

About 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide

3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide (PubChem CID 89127963) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
PubChem CID89127963
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Nc2nc(Nc3cccc(CCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C24H29FN6O2/c1-30(2)13-7-9-17-8-5-11-19(14-17)28-24-26-16-21(25)22(29-24)27-20-12-6-10-18(15-20)23(32)31(3)33-4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyLGSJNDZWUNZPQX-UHFFFAOYSA-N
XLogP4.23
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The IUPAC name of 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide (CID 89127963) is 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide is CON(C)C(=O)c1cccc(Nc2nc(Nc3cccc(CCCN(C)C)c3)ncc2F)c1.
What is the InChIKey of 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The InChIKey is LGSJNDZWUNZPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-30(2)13-7-9-17-8-5-11-19(14-17)28-24-26-16-21(25)22(29-24)27-20-12-6-10-18(15-20)23(32)31(3)33-4/h5-6,8,10-12,14-16H,7,9,13H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide has a molecular weight of 452.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 89127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).