(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid

C23H29N7O5 — CID 67756759

IUPAC(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
SMILESCCCN(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H29N7O5/c1-2-10-30(11-9-14-12-26-20-18(14)19(24)28-23(25)29-20)15-5-3-13(4-6-15)21(33)27-16(22(34)35)7-8-17(31)32/h3-6,12,16H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t16-/m0/s1
InChIKeyJYXDQEPLSQOKLG-INIZCTEOSA-N
MW483.53 g/mol
LogP1.63
Rot. Bonds12

About (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid (PubChem CID 67756759) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
PubChem CID67756759
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
SMILESCCCN(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H29N7O5/c1-2-10-30(11-9-14-12-26-20-18(14)19(24)28-23(25)29-20)15-5-3-13(4-6-15)21(33)27-16(22(34)35)7-8-17(31)32/h3-6,12,16H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t16-/m0/s1
InChIKeyJYXDQEPLSQOKLG-INIZCTEOSA-N
XLogP1.63
TPSA200.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 139621876
(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
(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
CID 54117554
(2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 88613170
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-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid
CID 139621869
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
D-Pemetrexed Hydrate
CID 137190285
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid (CID 67756759) is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid is CCCN(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is JYXDQEPLSQOKLG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-2-10-30(11-9-14-12-26-20-18(14)19(24)28-23(25)29-20)15-5-3-13(4-6-15)21(33)27-16(22(34)35)7-8-17(31)32/h3-6,12,16H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 483.53 g/mol, XLogP of 1.63, 12 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-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67756759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).