4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C21H27N5S — CID 143054066

IUPAC4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESC=C(C)SC(=C(C)C)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C21H27N5S/c1-15(2)20(27-16(3)4)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-13-11-22-12-14-26/h5-10,22H,3,11-14H2,1-2,4H3,(H,23,24,25)
InChIKeyPTIIGHPLRMGHCV-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.65
Rot. Bonds6

About 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 143054066) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID143054066
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESC=C(C)SC(=C(C)C)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C21H27N5S/c1-15(2)20(27-16(3)4)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-13-11-22-12-14-26/h5-10,22H,3,11-14H2,1-2,4H3,(H,23,24,25)
InChIKeyPTIIGHPLRMGHCV-UHFFFAOYSA-N
XLogP4.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 10090332
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
4-methyl-N-phenyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 141131245
5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 90218081
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
N-ethyl-4-methyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 24752189
2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109297039

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 143054066) is 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is C=C(C)SC(=C(C)C)c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is PTIIGHPLRMGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-15(2)20(27-16(3)4)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-13-11-22-12-14-26/h5-10,22H,3,11-14H2,1-2,4H3,(H,23,24,25).
What are the key properties of 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 381.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-prop-1-en-2-ylsulfanylprop-1-enyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 143054066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).