1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea

C30H29N7OS — CID 162663225

IUPAC1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C30H29N7OS/c38-30(32-23-11-5-2-6-12-23)35-29-33-27(37-17-15-36(16-18-37)21-22-9-3-1-4-10-22)19-28(34-29)39-26-20-31-25-14-8-7-13-24(25)26/h1-14,19-20,31H,15-18,21H2,(H2,32,33,34,35,38)
InChIKeyXZLRXVBXYBMGQY-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.08
Rot. Bonds7

About 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea

1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea (PubChem CID 162663225) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea
PubChem CID162663225
Molecular FormulaC30H29N7OS
Molecular Weight535.68 g/mol
Exact Mass535.22
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C30H29N7OS/c38-30(32-23-11-5-2-6-12-23)35-29-33-27(37-17-15-36(16-18-37)21-22-9-3-1-4-10-22)19-28(34-29)39-26-20-31-25-14-8-7-13-24(25)26/h1-14,19-20,31H,15-18,21H2,(H2,32,33,34,35,38)
InChIKeyXZLRXVBXYBMGQY-UHFFFAOYSA-N
XLogP6.08
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea (CID 162663225) is 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea?
The InChIKey is XZLRXVBXYBMGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7OS/c38-30(32-23-11-5-2-6-12-23)35-29-33-27(37-17-15-36(16-18-37)21-22-9-3-1-4-10-22)19-28(34-29)39-26-20-31-25-14-8-7-13-24(25)26/h1-14,19-20,31H,15-18,21H2,(H2,32,33,34,35,38).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea?
1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea has a molecular weight of 535.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-phenylurea is sourced from PubChem (CID 162663225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).