2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid

C28H38N8O5 — CID 14058550

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C28H38N8O5/c1-36(17-19-16-31-25-23(32-19)24(29)34-28(30)35-25)20-14-12-18(13-15-20)26(39)33-21(27(40)41)10-8-6-4-2-3-5-7-9-11-22(37)38/h12-16,21H,2-11,17H2,1H3,(H,33,39)(H,37,38)(H,40,41)(H4,29,30,31,34,35)
InChIKeyJWMNAJPDLAOQTN-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.39
Rot. Bonds17

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid (PubChem CID 14058550) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid
PubChem CID14058550
Molecular FormulaC28H38N8O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C28H38N8O5/c1-36(17-19-16-31-25-23(32-19)24(29)34-28(30)35-25)20-14-12-18(13-15-20)26(39)33-21(27(40)41)10-8-6-4-2-3-5-7-9-11-22(37)38/h12-16,21H,2-11,17H2,1H3,(H,33,39)(H,37,38)(H,40,41)(H4,29,30,31,34,35)
InChIKeyJWMNAJPDLAOQTN-UHFFFAOYSA-N
XLogP3.39
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid with MolForge

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Related Compounds

Methotrexate
CID 126941
Pralatrexate
CID 148121
Aminopterin
CID 169371
Sodium Methotrexate
CID 11329481
Edatrexate
CID 6917908
Talotrexin
CID 130731
Methotrexate, (A+-)-
CID 4112
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
Dichloromethotrexate
CID 10713
10-Deazaaminopterin
CID 100516
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid (CID 14058550) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid?
The InChIKey is JWMNAJPDLAOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-36(17-19-16-31-25-23(32-19)24(29)34-28(30)35-25)20-14-12-18(13-15-20)26(39)33-21(27(40)41)10-8-6-4-2-3-5-7-9-11-22(37)38/h12-16,21H,2-11,17H2,1H3,(H,33,39)(H,37,38)(H,40,41)(H4,29,30,31,34,35).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid has a molecular weight of 566.66 g/mol, XLogP of 3.39, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]tridecanedioic acid is sourced from PubChem (CID 14058550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).