6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C27H25FN4O3S — CID 46072921

IUPAC6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(Oc3ccccc3F)n1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C27H25FN4O3S/c1-31(18-20-10-4-2-5-11-20)27-29-24-16-17-32(36(33,34)21-12-6-3-7-13-21)19-22(24)26(30-27)35-25-15-9-8-14-23(25)28/h2-15H,16-19H2,1H3
InChIKeyZOIWLOHAQIWLMF-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.79
Rot. Bonds7

About 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 46072921) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID46072921
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(Oc3ccccc3F)n1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C27H25FN4O3S/c1-31(18-20-10-4-2-5-11-20)27-29-24-16-17-32(36(33,34)21-12-6-3-7-13-21)19-22(24)26(30-27)35-25-15-9-8-14-23(25)28/h2-15H,16-19H2,1H3
InChIKeyZOIWLOHAQIWLMF-UHFFFAOYSA-N
XLogP4.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 46072921) is 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is CN(Cc1ccccc1)c1nc2c(c(Oc3ccccc3F)n1)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is ZOIWLOHAQIWLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-31(18-20-10-4-2-5-11-20)27-29-24-16-17-32(36(33,34)21-12-6-3-7-13-21)19-22(24)26(30-27)35-25-15-9-8-14-23(25)28/h2-15H,16-19H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46072921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).