1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol

C29H38N6OS — CID 67718397

IUPAC1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccc2ccccc2c1)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C29H38N6OS/c36-25(22-37-26-10-9-23-7-1-2-8-24(23)19-26)21-32-15-17-34(18-16-32)28-20-27(33-11-3-4-12-33)30-29(31-28)35-13-5-6-14-35/h1-2,7-10,19-20,25,36H,3-6,11-18,21-22H2
InChIKeyAMGDYUPRSKDIQZ-UHFFFAOYSA-N
MW518.73 g/mol
LogP4.11
Rot. Bonds8

About 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol

1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol (PubChem CID 67718397) has the molecular formula C29H38N6OS and a molecular weight of 518.73 g/mol. Its IUPAC name is 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
PubChem CID67718397
Molecular FormulaC29H38N6OS
Molecular Weight518.73 g/mol
Exact Mass518.28
IUPAC Name1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccc2ccccc2c1)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C29H38N6OS/c36-25(22-37-26-10-9-23-7-1-2-8-24(23)19-26)21-32-15-17-34(18-16-32)28-20-27(33-11-3-4-12-33)30-29(31-28)35-13-5-6-14-35/h1-2,7-10,19-20,25,36H,3-6,11-18,21-22H2
InChIKeyAMGDYUPRSKDIQZ-UHFFFAOYSA-N
XLogP4.11
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol (CID 67718397) is 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol is OC(CSc1ccc2ccccc2c1)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The InChIKey is AMGDYUPRSKDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6OS/c36-25(22-37-26-10-9-23-7-1-2-8-24(23)19-26)21-32-15-17-34(18-16-32)28-20-27(33-11-3-4-12-33)30-29(31-28)35-13-5-6-14-35/h1-2,7-10,19-20,25,36H,3-6,11-18,21-22H2.
What are the key properties of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol has a molecular weight of 518.73 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 67718397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).