bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

C32H32N10O5 — CID 13143499

IUPACbis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2cccnc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N10O5/c1-42(17-23-16-37-29-27(38-23)28(33)40-32(34)41-29)24-8-6-22(7-9-24)30(44)39-25(31(45)47-19-21-5-3-13-36-15-21)10-11-26(43)46-18-20-4-2-12-35-14-20/h2-9,12-16,25H,10-11,17-19H2,1H3,(H,39,44)(H4,33,34,37,40,41)
InChIKeyBOCQXLAJDYCELO-UHFFFAOYSA-N
MW636.67 g/mol
LogP2.38
Rot. Bonds13

About bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (PubChem CID 13143499) has the molecular formula C32H32N10O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
PubChem CID13143499
Molecular FormulaC32H32N10O5
Molecular Weight636.67 g/mol
Exact Mass636.26
IUPAC Namebis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2cccnc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N10O5/c1-42(17-23-16-37-29-27(38-23)28(33)40-32(34)41-29)24-8-6-22(7-9-24)30(44)39-25(31(45)47-19-21-5-3-13-36-15-21)10-11-26(43)46-18-20-4-2-12-35-14-20/h2-9,12-16,25H,10-11,17-19H2,1H3,(H,39,44)(H4,33,34,37,40,41)
InChIKeyBOCQXLAJDYCELO-UHFFFAOYSA-N
XLogP2.38
TPSA214.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (CID 13143499) is bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2cccnc2)C(=O)OCc2cccnc2)cc1.
What is the InChIKey of bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The InChIKey is BOCQXLAJDYCELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O5/c1-42(17-23-16-37-29-27(38-23)28(33)40-32(34)41-29)24-8-6-22(7-9-24)30(44)39-25(31(45)47-19-21-5-3-13-36-15-21)10-11-26(43)46-18-20-4-2-12-35-14-20/h2-9,12-16,25H,10-11,17-19H2,1H3,(H,39,44)(H4,33,34,37,40,41).
What are the key properties of bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate has a molecular weight of 636.67 g/mol, XLogP of 2.38, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridin-3-ylmethyl) 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 13143499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).