4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide

C36H57ClN6O3S — CID 42662847

IUPAC4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)n2)CC1C
InChIInChI=1S/C36H57ClN6O3S/c1-9-12-17-39-34(45)43-20-19-42(24-26(43)4)31-23-30(37)40-33(41-31)47-25-32(44)38-18-13-14-21-46-29-16-15-27(35(5,6)10-2)22-28(29)36(7,8)11-3/h15-16,22-23,26H,9-14,17-21,24-25H2,1-8H3,(H,38,44)(H,39,45)
InChIKeyNLUSFCDFFFLSHP-UHFFFAOYSA-N
MW689.41 g/mol
LogP7.59
Rot. Bonds17

About 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide

4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide (PubChem CID 42662847) has the molecular formula C36H57ClN6O3S and a molecular weight of 689.41 g/mol. Its IUPAC name is 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide
PubChem CID42662847
Molecular FormulaC36H57ClN6O3S
Molecular Weight689.41 g/mol
Exact Mass688.39
IUPAC Name4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)n2)CC1C
InChIInChI=1S/C36H57ClN6O3S/c1-9-12-17-39-34(45)43-20-19-42(24-26(43)4)31-23-30(37)40-33(41-31)47-25-32(44)38-18-13-14-21-46-29-16-15-27(35(5,6)10-2)22-28(29)36(7,8)11-3/h15-16,22-23,26H,9-14,17-21,24-25H2,1-8H3,(H,38,44)(H,39,45)
InChIKeyNLUSFCDFFFLSHP-UHFFFAOYSA-N
XLogP7.59
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.41
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761572
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42761531
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide (CID 42662847) is 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)n2)CC1C.
What is the InChIKey of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide?
The InChIKey is NLUSFCDFFFLSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57ClN6O3S/c1-9-12-17-39-34(45)43-20-19-42(24-26(43)4)31-23-30(37)40-33(41-31)47-25-32(44)38-18-13-14-21-46-29-16-15-27(35(5,6)10-2)22-28(29)36(7,8)11-3/h15-16,22-23,26H,9-14,17-21,24-25H2,1-8H3,(H,38,44)(H,39,45).
What are the key properties of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide?
4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide has a molecular weight of 689.41 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-butyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42662847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).