4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

C35H43N7O3 — CID 139471879

IUPAC4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1cccc(CC)c1NC1OC1N(c1ccc(N2CCN(C)CC2)cc1)c1cc(Nc2ccc(OC)cc2OC)ncn1
InChIInChI=1S/C35H43N7O3/c1-6-24-9-8-10-25(7-2)33(24)39-34-35(45-34)42(27-13-11-26(12-14-27)41-19-17-40(3)18-20-41)32-22-31(36-23-37-32)38-29-16-15-28(43-4)21-30(29)44-5/h8-16,21-23,34-35,39H,6-7,17-20H2,1-5H3,(H,36,37,38)
InChIKeyOXAOFCYELFNDLK-UHFFFAOYSA-N
MW609.78 g/mol
LogP6.05
Rot. Bonds12

About 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 139471879) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
PubChem CID139471879
Molecular FormulaC35H43N7O3
Molecular Weight609.78 g/mol
Exact Mass609.34
IUPAC Name4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1cccc(CC)c1NC1OC1N(c1ccc(N2CCN(C)CC2)cc1)c1cc(Nc2ccc(OC)cc2OC)ncn1
InChIInChI=1S/C35H43N7O3/c1-6-24-9-8-10-25(7-2)33(24)39-34-35(45-34)42(27-13-11-26(12-14-27)41-19-17-40(3)18-20-41)32-22-31(36-23-37-32)38-29-16-15-28(43-4)21-30(29)44-5/h8-16,21-23,34-35,39H,6-7,17-20H2,1-5H3,(H,36,37,38)
InChIKeyOXAOFCYELFNDLK-UHFFFAOYSA-N
XLogP6.05
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 118899314
3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 118899272
3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 56594742
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
6-(2,4-dimethoxyanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109357540
N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 121426094
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
N-(2,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896526
4-N-(2,4-dimethoxyphenyl)-6-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 133454545
4-N-(2,4-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860142
N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
4-N-(2,4-dimethoxyphenyl)-6-N-pentylpyrimidine-4,6-diamine
CID 112864137

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (CID 139471879) is 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is CCc1cccc(CC)c1NC1OC1N(c1ccc(N2CCN(C)CC2)cc1)c1cc(Nc2ccc(OC)cc2OC)ncn1.
What is the InChIKey of 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is OXAOFCYELFNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-6-24-9-8-10-25(7-2)33(24)39-34-35(45-34)42(27-13-11-26(12-14-27)41-19-17-40(3)18-20-41)32-22-31(36-23-37-32)38-29-16-15-28(43-4)21-30(29)44-5/h8-16,21-23,34-35,39H,6-7,17-20H2,1-5H3,(H,36,37,38).
What are the key properties of 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 609.78 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 139471879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).