[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

C31H39N5O3S — CID 46147976

IUPAC[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4cccc(C(=O)N5CCOCC5)c4)n3)CC2)cc1
InChIInChI=1S/C31H39N5O3S/c1-31(2,3)27-21-28(35-14-12-34(13-15-35)25-8-10-26(38-4)11-9-25)33-30(32-27)40-22-23-6-5-7-24(20-23)29(37)36-16-18-39-19-17-36/h5-11,20-21H,12-19,22H2,1-4H3
InChIKeyDXOKMGILKCANIO-UHFFFAOYSA-N
MW561.75 g/mol
LogP4.87
Rot. Bonds7

About [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 46147976) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
PubChem CID46147976
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Name[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4cccc(C(=O)N5CCOCC5)c4)n3)CC2)cc1
InChIInChI=1S/C31H39N5O3S/c1-31(2,3)27-21-28(35-14-12-34(13-15-35)25-8-10-26(38-4)11-9-25)33-30(32-27)40-22-23-6-5-7-24(20-23)29(37)36-16-18-39-19-17-36/h5-11,20-21H,12-19,22H2,1-4H3
InChIKeyDXOKMGILKCANIO-UHFFFAOYSA-N
XLogP4.87
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534
N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824655
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147955
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 46147943
ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93147991

Frequently Asked Questions

What is the IUPAC name of [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (CID 46147976) is [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is COc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4cccc(C(=O)N5CCOCC5)c4)n3)CC2)cc1.
What is the InChIKey of [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is DXOKMGILKCANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-31(2,3)27-21-28(35-14-12-34(13-15-35)25-8-10-26(38-4)11-9-25)33-30(32-27)40-22-23-6-5-7-24(20-23)29(37)36-16-18-39-19-17-36/h5-11,20-21H,12-19,22H2,1-4H3.
What are the key properties of [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 561.75 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46147976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).