1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one

C19H23N7O — CID 154981407

IUPAC1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C19H23N7O/c1-4-11(2)16(27)12-5-7-14(8-6-12)26(3)10-13-9-22-18-15(23-13)17(20)24-19(21)25-18/h5-9,11H,4,10H2,1-3H3,(H4,20,21,22,24,25)
InChIKeyHSBCDHPOJPFWJD-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one

1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one (PubChem CID 154981407) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
PubChem CID154981407
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C19H23N7O/c1-4-11(2)16(27)12-5-7-14(8-6-12)26(3)10-13-9-22-18-15(23-13)17(20)24-19(21)25-18/h5-9,11H,4,10H2,1-3H3,(H4,20,21,22,24,25)
InChIKeyHSBCDHPOJPFWJD-UHFFFAOYSA-N
XLogP2.45
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 58102017
(2R)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]-6-methyl-5-oxoheptanoic acid
CID 158915180

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one (CID 154981407) is 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one?
The InChIKey is HSBCDHPOJPFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-4-11(2)16(27)12-5-7-14(8-6-12)26(3)10-13-9-22-18-15(23-13)17(20)24-19(21)25-18/h5-9,11H,4,10H2,1-3H3,(H4,20,21,22,24,25).
What are the key properties of 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one?
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one has a molecular weight of 365.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 154981407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).