[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone

C31H42N6O2S — CID 58716697

IUPAC[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1
InChIInChI=1S/C31H42N6O2S/c1-31(2,22-38)23-40-27-12-8-24(9-13-27)28-14-15-32-30(34-28)33-26-10-6-25(7-11-26)29(39)37-20-18-36(19-21-37)17-5-16-35(3)4/h6-15,38H,5,16-23H2,1-4H3,(H,32,33,34)
InChIKeySNCHSJMJKXTLHE-UHFFFAOYSA-N
MW562.78 g/mol
LogP4.71
Rot. Bonds12

About [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 58716697) has the molecular formula C31H42N6O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID58716697
Molecular FormulaC31H42N6O2S
Molecular Weight562.78 g/mol
Exact Mass562.31
IUPAC Name[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1
InChIInChI=1S/C31H42N6O2S/c1-31(2,22-38)23-40-27-12-8-24(9-13-27)28-14-15-32-30(34-28)33-26-10-6-25(7-11-26)29(39)37-20-18-36(19-21-37)17-5-16-35(3)4/h6-15,38H,5,16-23H2,1-4H3,(H,32,33,34)
InChIKeySNCHSJMJKXTLHE-UHFFFAOYSA-N
XLogP4.71
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone (CID 58716697) is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone is CN(C)CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is SNCHSJMJKXTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2S/c1-31(2,22-38)23-40-27-12-8-24(9-13-27)28-14-15-32-30(34-28)33-26-10-6-25(7-11-26)29(39)37-20-18-36(19-21-37)17-5-16-35(3)4/h6-15,38H,5,16-23H2,1-4H3,(H,32,33,34).
What are the key properties of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone?
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 562.78 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 58716697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).