[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone

C25H28ClN5O2 — CID 58716855

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
SMILESCOCCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-33-18-2-13-30-14-16-31(17-15-30)24(32)20-5-9-22(10-6-20)28-25-27-12-11-23(29-25)19-3-7-21(26)8-4-19/h3-12H,2,13-18H2,1H3,(H,27,28,29)
InChIKeyLMQXIDRUOPECJZ-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.33
Rot. Bonds8

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone (PubChem CID 58716855) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
PubChem CID58716855
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
SMILESCOCCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-33-18-2-13-30-14-16-31(17-15-30)24(32)20-5-9-22(10-6-20)28-25-27-12-11-23(29-25)19-3-7-21(26)8-4-19/h3-12H,2,13-18H2,1H3,(H,27,28,29)
InChIKeyLMQXIDRUOPECJZ-UHFFFAOYSA-N
XLogP4.33
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 58716971
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone (CID 58716855) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone is COCCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone?
The InChIKey is LMQXIDRUOPECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-33-18-2-13-30-14-16-31(17-15-30)24(32)20-5-9-22(10-6-20)28-25-27-12-11-23(29-25)19-3-7-21(26)8-4-19/h3-12H,2,13-18H2,1H3,(H,27,28,29).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone has a molecular weight of 465.99 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58716855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).