6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine

C32H28FN7O3S — CID 170782448

IUPAC6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1ccnc(Oc2ccc(-n3c(-c4ccc(NCCCS(=O)(=O)c5ccccc5)cc4)cc4ncnc(N)c43)cc2F)n1
InChIInChI=1S/C32H28FN7O3S/c1-21-14-16-36-32(39-21)43-29-13-12-24(18-26(29)33)40-28(19-27-30(40)31(34)38-20-37-27)22-8-10-23(11-9-22)35-15-5-17-44(41,42)25-6-3-2-4-7-25/h2-4,6-14,16,18-20,35H,5,15,17H2,1H3,(H2,34,37,38)
InChIKeyXUNXSVDOYCAZOG-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.98
Rot. Bonds10

About 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine

6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170782448) has the molecular formula C32H28FN7O3S and a molecular weight of 609.69 g/mol. Its IUPAC name is 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID170782448
Molecular FormulaC32H28FN7O3S
Molecular Weight609.69 g/mol
Exact Mass609.20
IUPAC Name6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1ccnc(Oc2ccc(-n3c(-c4ccc(NCCCS(=O)(=O)c5ccccc5)cc4)cc4ncnc(N)c43)cc2F)n1
InChIInChI=1S/C32H28FN7O3S/c1-21-14-16-36-32(39-21)43-29-13-12-24(18-26(29)33)40-28(19-27-30(40)31(34)38-20-37-27)22-8-10-23(11-9-22)35-15-5-17-44(41,42)25-6-3-2-4-7-25/h2-4,6-14,16,18-20,35H,5,15,17H2,1H3,(H2,34,37,38)
InChIKeyXUNXSVDOYCAZOG-UHFFFAOYSA-N
XLogP5.98
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 170782448) is 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine is Cc1ccnc(Oc2ccc(-n3c(-c4ccc(NCCCS(=O)(=O)c5ccccc5)cc4)cc4ncnc(N)c43)cc2F)n1.
What is the InChIKey of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XUNXSVDOYCAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3S/c1-21-14-16-36-32(39-21)43-29-13-12-24(18-26(29)33)40-28(19-27-30(40)31(34)38-20-37-27)22-8-10-23(11-9-22)35-15-5-17-44(41,42)25-6-3-2-4-7-25/h2-4,6-14,16,18-20,35H,5,15,17H2,1H3,(H2,34,37,38).
What are the key properties of 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 609.69 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(benzenesulfonyl)propylamino]phenyl]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170782448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).