[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol

C27H28N6O4S — CID 162773106

IUPAC[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
SMILESCN1CCN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C27H28N6O4S/c1-31-10-12-32(13-11-31)22-4-2-3-20(15-22)25(34)26-29-16-21-17-33(18-24(21)30-26)38(35,36)23-7-5-19(6-8-23)27-28-9-14-37-27/h2-9,14-16,25,34H,10-13,17-18H2,1H3
InChIKeyIQYDBINXNWGZKP-UHFFFAOYSA-N
MW532.63 g/mol
LogP2.67
Rot. Bonds6

About [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol

[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol (PubChem CID 162773106) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
PubChem CID162773106
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
SMILESCN1CCN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C27H28N6O4S/c1-31-10-12-32(13-11-31)22-4-2-3-20(15-22)25(34)26-29-16-21-17-33(18-24(21)30-26)38(35,36)23-7-5-19(6-8-23)27-28-9-14-37-27/h2-9,14-16,25,34H,10-13,17-18H2,1H3
InChIKeyIQYDBINXNWGZKP-UHFFFAOYSA-N
XLogP2.67
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The IUPAC name of [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol (CID 162773106) is [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol is CN1CCN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The InChIKey is IQYDBINXNWGZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-31-10-12-32(13-11-31)22-4-2-3-20(15-22)25(34)26-29-16-21-17-33(18-24(21)30-26)38(35,36)23-7-5-19(6-8-23)27-28-9-14-37-27/h2-9,14-16,25,34H,10-13,17-18H2,1H3.
What are the key properties of [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
[3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol has a molecular weight of 532.63 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol is sourced from PubChem (CID 162773106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).