2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one

C27H30N8O — CID 150888765

IUPAC2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one
SMILESCNc1cc(Nc2ccc(C(C)C(=O)C(C)c3ccc(Nc4cc(NC)ncn4)cc3)cc2)ncn1
InChIInChI=1S/C27H30N8O/c1-17(19-5-9-21(10-6-19)34-25-13-23(28-3)30-15-32-25)27(36)18(2)20-7-11-22(12-8-20)35-26-14-24(29-4)31-16-33-26/h5-18H,1-4H3,(H2,28,30,32,34)(H2,29,31,33,35)
InChIKeyKXOVRTJVMOBZSN-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.31
Rot. Bonds10

About 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one

2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one (PubChem CID 150888765) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one
PubChem CID150888765
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one
SMILESCNc1cc(Nc2ccc(C(C)C(=O)C(C)c3ccc(Nc4cc(NC)ncn4)cc3)cc2)ncn1
InChIInChI=1S/C27H30N8O/c1-17(19-5-9-21(10-6-19)34-25-13-23(28-3)30-15-32-25)27(36)18(2)20-7-11-22(12-8-20)35-26-14-24(29-4)31-16-33-26/h5-18H,1-4H3,(H2,28,30,32,34)(H2,29,31,33,35)
InChIKeyKXOVRTJVMOBZSN-UHFFFAOYSA-N
XLogP5.31
TPSA116.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
2-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanoic acid
CID 13054264
6-N-methyl-4-N-(4-methylsulfonylphenyl)pyrimidine-4,6-diamine
CID 80762676
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
4-N-(4-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 53261245
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
6-N-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 66670013
N-[4-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112859381
4-N-(3,5-dichlorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80768521
methyl (2R)-2-[4-[(4-methyl-2-pyridinyl)amino]phenyl]propanoate
CID 125466947
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one (CID 150888765) is 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one is CNc1cc(Nc2ccc(C(C)C(=O)C(C)c3ccc(Nc4cc(NC)ncn4)cc3)cc2)ncn1.
What is the InChIKey of 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one?
The InChIKey is KXOVRTJVMOBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17(19-5-9-21(10-6-19)34-25-13-23(28-3)30-15-32-25)27(36)18(2)20-7-11-22(12-8-20)35-26-14-24(29-4)31-16-33-26/h5-18H,1-4H3,(H2,28,30,32,34)(H2,29,31,33,35).
What are the key properties of 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one?
2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one has a molecular weight of 482.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one is sourced from PubChem (CID 150888765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).