2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C29H36N6O3S — CID 58716905

IUPAC2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C29H36N6O3S/c1-21(2)31-27(37)20-34-14-16-35(17-15-34)28(38)23-4-8-24(9-5-23)32-29-30-13-12-26(33-29)22-6-10-25(11-7-22)39-19-3-18-36/h4-13,21,36H,3,14-20H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyGFSDBODAXJWTFQ-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.64
Rot. Bonds11

About 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 58716905) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID58716905
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C29H36N6O3S/c1-21(2)31-27(37)20-34-14-16-35(17-15-34)28(38)23-4-8-24(9-5-23)32-29-30-13-12-26(33-29)22-6-10-25(11-7-22)39-19-3-18-36/h4-13,21,36H,3,14-20H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyGFSDBODAXJWTFQ-UHFFFAOYSA-N
XLogP3.64
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954
(4-(4-(5-(3-Amino-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406565
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
(4-(4-(5-(3-Amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406586
(4-(4-(5-(3-Hydroxy-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406614
(4-(4-(5-(4-Hydroxybutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406635
(4-(4-(5-(3-Methoxypropyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406636
N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 145984751
N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155525897
[4-[[4-(5-Phenylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168277077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 58716905) is 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCO)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is GFSDBODAXJWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-21(2)31-27(37)20-34-14-16-35(17-15-34)28(38)23-4-8-24(9-5-23)32-29-30-13-12-26(33-29)22-6-10-25(11-7-22)39-19-3-18-36/h4-13,21,36H,3,14-20H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 548.71 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 58716905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).