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

C22H28N8O — CID 23629643

IUPAC1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C22H28N8O/c1-2-18(31)15-7-9-30(10-8-15)13-14-3-5-16(6-4-14)25-11-17-12-26-21-19(27-17)20(23)28-22(24)29-21/h3-6,12,15,25H,2,7-11,13H2,1H3,(H4,23,24,26,28,29)
InChIKeyDOEVVOHGRLMSRO-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.39
Rot. Bonds7

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

1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one (PubChem CID 23629643) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one
PubChem CID23629643
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIInChI=1S/C22H28N8O/c1-2-18(31)15-7-9-30(10-8-15)13-14-3-5-16(6-4-14)25-11-17-12-26-21-19(27-17)20(23)28-22(24)29-21/h3-6,12,15,25H,2,7-11,13H2,1H3,(H4,23,24,26,28,29)
InChIKeyDOEVVOHGRLMSRO-UHFFFAOYSA-N
XLogP2.39
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
CID 46918286
6-(piperidin-1-ylmethyl)pteridine-2,4-diamine
CID 167878775
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one
CID 83980778
1-[2-[4-(1,3-thiazol-4-ylmethylamino)phenyl]ethyl]piperidine-4-carboxamide
CID 71968029
1-[(4-aminophenyl)methyl]piperidine-4-carboxamide
CID 16788434
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
CID 123386629
2-amino-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 91798076
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 18961817

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one (CID 23629643) is 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one is CCC(=O)C1CCN(Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one?
The InChIKey is DOEVVOHGRLMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-2-18(31)15-7-9-30(10-8-15)13-14-3-5-16(6-4-14)25-11-17-12-26-21-19(27-17)20(23)28-22(24)29-21/h3-6,12,15,25H,2,7-11,13H2,1H3,(H4,23,24,26,28,29).
What are the key properties of 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one?
1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one has a molecular weight of 420.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 23629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).