[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone

C22H21N7O — CID 164517153

IUPAC[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone
SMILESCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N7O/c1-2-29(13-16-12-25-21-18(26-16)20(23)27-22(24)28-21)17-10-8-15(9-11-17)19(30)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H4,23,24,25,27,28)
InChIKeyASBJYAZYFSRQAB-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.84
Rot. Bonds6

About [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone

[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone (PubChem CID 164517153) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone
PubChem CID164517153
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone
SMILESCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N7O/c1-2-29(13-16-12-25-21-18(26-16)20(23)27-22(24)28-21)17-10-8-15(9-11-17)19(30)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H4,23,24,25,27,28)
InChIKeyASBJYAZYFSRQAB-UHFFFAOYSA-N
XLogP2.84
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone (CID 164517153) is [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone is CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone?
The InChIKey is ASBJYAZYFSRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-29(13-16-12-25-21-18(26-16)20(23)27-22(24)28-21)17-10-8-15(9-11-17)19(30)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H4,23,24,25,27,28).
What are the key properties of [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone?
[4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone has a molecular weight of 399.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 164517153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).