(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

C21H26N6O5 — CID 118987406

IUPAC(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIInChI=1S/C21H26N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,13,15,24H,3,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13?,15-/m0/s1
InChIKeyHNHWZLAAMSXQKW-WUJWULDRSA-N
MW442.48 g/mol
LogP1.05
Rot. Bonds9

About (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 118987406) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID118987406
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIInChI=1S/C21H26N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,13,15,24H,3,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13?,15-/m0/s1
InChIKeyHNHWZLAAMSXQKW-WUJWULDRSA-N
XLogP1.05
TPSA193.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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Edatrexate
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D-Amethopterin
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10-Deazaaminopterin
CID 100516
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
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(2s)-2-[(4-{[(2,4-Diamino-7,8-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
CID 444396
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CID 101641675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 118987406) is (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is HNHWZLAAMSXQKW-WUJWULDRSA-N. The full InChI is InChI=1S/C21H26N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,13,15,24H,3,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 442.48 g/mol, XLogP of 1.05, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 118987406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).