4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

C27H27N5O4S — CID 130337199

IUPAC4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H27N5O4S/c28-25(35)21-6-8-22(9-7-21)37-23-13-29-27(32-11-10-31(24(34)15-32)14-18-4-5-18)30-26(23)36-17-20-3-1-2-19(12-20)16-33/h1-3,6-9,12-13,16,18H,4-5,10-11,14-15,17H2,(H2,28,35)
InChIKeySZHBORMVKCRTEJ-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.18
Rot. Bonds10

About 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 130337199) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID130337199
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H27N5O4S/c28-25(35)21-6-8-22(9-7-21)37-23-13-29-27(32-11-10-31(24(34)15-32)14-18-4-5-18)30-26(23)36-17-20-3-1-2-19(12-20)16-33/h1-3,6-9,12-13,16,18H,4-5,10-11,14-15,17H2,(H2,28,35)
InChIKeySZHBORMVKCRTEJ-UHFFFAOYSA-N
XLogP3.18
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 130337199) is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is NC(=O)c1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is SZHBORMVKCRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c28-25(35)21-6-8-22(9-7-21)37-23-13-29-27(32-11-10-31(24(34)15-32)14-18-4-5-18)30-26(23)36-17-20-3-1-2-19(12-20)16-33/h1-3,6-9,12-13,16,18H,4-5,10-11,14-15,17H2,(H2,28,35).
What are the key properties of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 130337199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).