N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine

C27H35N5O2S — CID 145207967

IUPACN-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
SMILESCc1cnc(Oc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(SNC(C)(C)C)c1
InChIInChI=1S/C27H35N5O2S/c1-20-19-28-26(30-25(20)29-21-8-7-9-24(18-21)35-31-27(2,3)4)34-23-12-10-22(11-13-23)33-17-16-32-14-5-6-15-32/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30)
InChIKeyGKWBUGBWATWIOY-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.19
Rot. Bonds10

About N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine

N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine (PubChem CID 145207967) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
PubChem CID145207967
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC NameN-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
SMILESCc1cnc(Oc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(SNC(C)(C)C)c1
InChIInChI=1S/C27H35N5O2S/c1-20-19-28-26(30-25(20)29-21-8-7-9-24(18-21)35-31-27(2,3)4)34-23-12-10-22(11-13-23)33-17-16-32-14-5-6-15-32/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30)
InChIKeyGKWBUGBWATWIOY-UHFFFAOYSA-N
XLogP6.19
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 66637732
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 162521119
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
CID 161465971
N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[5-methyl-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 153456215
5-methyl-2-phenoxy-N-(2-phenoxyethyl)pyrimidin-4-amine
CID 117085027
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine?
The IUPAC name of N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine (CID 145207967) is N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine?
The canonical SMILES for N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine is Cc1cnc(Oc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(SNC(C)(C)C)c1.
What is the InChIKey of N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine?
The InChIKey is GKWBUGBWATWIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-20-19-28-26(30-25(20)29-21-8-7-9-24(18-21)35-31-27(2,3)4)34-23-12-10-22(11-13-23)33-17-16-32-14-5-6-15-32/h7-13,18-19,31H,5-6,14-17H2,1-4H3,(H,28,29,30).
What are the key properties of N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine?
N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine has a molecular weight of 493.68 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 145207967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).