tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate

C29H39N5O6S — CID 58603741

IUPACtert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
SMILESCOc1cc(CCNc2nccc(-c3cccc(CN(CCCNC(=O)OC(C)(C)C)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C29H39N5O6S/c1-29(2,3)40-28(36)32-14-7-17-34(41(5,37)38)20-22-8-6-9-23(18-22)24-13-16-31-27(33-24)30-15-12-21-10-11-25(35)26(19-21)39-4/h6,8-11,13,16,18-19,35H,7,12,14-15,17,20H2,1-5H3,(H,32,36)(H,30,31,33)
InChIKeyHWBNUSJMQFCRKW-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.19
Rot. Bonds13

About tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate

tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate (PubChem CID 58603741) has the molecular formula C29H39N5O6S and a molecular weight of 585.73 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
PubChem CID58603741
Molecular FormulaC29H39N5O6S
Molecular Weight585.73 g/mol
Exact Mass585.26
IUPAC Nametert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
SMILESCOc1cc(CCNc2nccc(-c3cccc(CN(CCCNC(=O)OC(C)(C)C)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C29H39N5O6S/c1-29(2,3)40-28(36)32-14-7-17-34(41(5,37)38)20-22-8-6-9-23(18-22)24-13-16-31-27(33-24)30-15-12-21-10-11-25(35)26(19-21)39-4/h6,8-11,13,16,18-19,35H,7,12,14-15,17,20H2,1-5H3,(H,32,36)(H,30,31,33)
InChIKeyHWBNUSJMQFCRKW-UHFFFAOYSA-N
XLogP4.19
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
N-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 58603458
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol
CID 87247299
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate (CID 58603741) is tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate is COc1cc(CCNc2nccc(-c3cccc(CN(CCCNC(=O)OC(C)(C)C)S(C)(=O)=O)c3)n2)ccc1O.
What is the InChIKey of tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The InChIKey is HWBNUSJMQFCRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6S/c1-29(2,3)40-28(36)32-14-7-17-34(41(5,37)38)20-22-8-6-9-23(18-22)24-13-16-31-27(33-24)30-15-12-21-10-11-25(35)26(19-21)39-4/h6,8-11,13,16,18-19,35H,7,12,14-15,17,20H2,1-5H3,(H,32,36)(H,30,31,33).
What are the key properties of tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate?
tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate has a molecular weight of 585.73 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate is sourced from PubChem (CID 58603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).