(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid

C19H25N7O5 — CID 54495811

IUPAC(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)NCC(CCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c[nH]1)C2
InChIInChI=1S/C19H25N7O5/c20-15-12-5-9(7-23-16(12)26-19(21)25-15)1-2-11-6-10(8-22-11)17(29)24-13(18(30)31)3-4-14(27)28/h6,8-9,13,22H,1-5,7H2,(H,24,29)(H,27,28)(H,30,31)(H5,20,21,23,25,26)/t9?,13-/m0/s1
InChIKeyXYZVHELHAZCSFN-NCWAPJAISA-N
MW431.45 g/mol
LogP0.23
Rot. Bonds9

About (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid (PubChem CID 54495811) has the molecular formula C19H25N7O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
PubChem CID54495811
Molecular FormulaC19H25N7O5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)NCC(CCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c[nH]1)C2
InChIInChI=1S/C19H25N7O5/c20-15-12-5-9(7-23-16(12)26-19(21)25-15)1-2-11-6-10(8-22-11)17(29)24-13(18(30)31)3-4-14(27)28/h6,8-9,13,22H,1-5,7H2,(H,24,29)(H,27,28)(H,30,31)(H5,20,21,23,25,26)/t9?,13-/m0/s1
InChIKeyXYZVHELHAZCSFN-NCWAPJAISA-N
XLogP0.23
TPSA209.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
CID 135977978
5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide;(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid;methane
CID 160651450
(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
CID 67756179
(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
CID 135544291
(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid
CID 139889472
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
CID 5384581
(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478342
(2S)-2-[[4-[(2S,6R)-11-amino-13-oxo-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-4-yl]benzoyl]amino]pentanedioic acid
CID 136881995
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid (CID 54495811) is (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2c(n1)NCC(CCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c[nH]1)C2.
What is the InChIKey of (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid?
The InChIKey is XYZVHELHAZCSFN-NCWAPJAISA-N. The full InChI is InChI=1S/C19H25N7O5/c20-15-12-5-9(7-23-16(12)26-19(21)25-15)1-2-11-6-10(8-22-11)17(29)24-13(18(30)31)3-4-14(27)28/h6,8-9,13,22H,1-5,7H2,(H,24,29)(H,27,28)(H,30,31)(H5,20,21,23,25,26)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid has a molecular weight of 431.45 g/mol, XLogP of 0.23, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 54495811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).