4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

C25H28N6O3S — CID 142893279

IUPAC4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28N6O3S/c26-24(34)31-14-12-30(13-15-31)23(33)19-2-6-20(7-3-19)28-25-27-11-10-22(29-25)18-4-8-21(9-5-18)35-17-1-16-32/h2-11,32H,1,12-17H2,(H2,26,34)(H,27,28,29)
InChIKeyFMCUSRWSYYZZNC-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.20
Rot. Bonds8

About 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (PubChem CID 142893279) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
PubChem CID142893279
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28N6O3S/c26-24(34)31-14-12-30(13-15-31)23(33)19-2-6-20(7-3-19)28-25-27-11-10-22(29-25)18-4-8-21(9-5-18)35-17-1-16-32/h2-11,32H,1,12-17H2,(H2,26,34)(H,27,28,29)
InChIKeyFMCUSRWSYYZZNC-UHFFFAOYSA-N
XLogP3.20
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 162315808
[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142145504
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142145435
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 58716971
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
CID 58716813
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (CID 142893279) is 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is NC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The InChIKey is FMCUSRWSYYZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c26-24(34)31-14-12-30(13-15-31)23(33)19-2-6-20(7-3-19)28-25-27-11-10-22(29-25)18-4-8-21(9-5-18)35-17-1-16-32/h2-11,32H,1,12-17H2,(H2,26,34)(H,27,28,29).
What are the key properties of 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 142893279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).