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

C21H31N7O5 — CID 139621869

IUPAC(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid
SMILESCN(CCc1c[nH]c2nc(N)nc(N)c12)C1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C21H31N7O5/c1-28(9-8-12-10-24-18-16(12)17(22)26-21(23)27-18)13-4-2-11(3-5-13)19(31)25-14(20(32)33)6-7-15(29)30/h10-11,13-14H,2-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,22,23,24,26,27)/t11?,13?,14-/m0/s1
InChIKeyJOEDPDMPMXANLK-UBHUBRDASA-N
MW461.52 g/mol
LogP0.59
Rot. Bonds10

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

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid (PubChem CID 139621869) has the molecular formula C21H31N7O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid
PubChem CID139621869
Molecular FormulaC21H31N7O5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid
SMILESCN(CCc1c[nH]c2nc(N)nc(N)c12)C1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C21H31N7O5/c1-28(9-8-12-10-24-18-16(12)17(22)26-21(23)27-18)13-4-2-11(3-5-13)19(31)25-14(20(32)33)6-7-15(29)30/h10-11,13-14H,2-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,22,23,24,26,27)/t11?,13?,14-/m0/s1
InChIKeyJOEDPDMPMXANLK-UBHUBRDASA-N
XLogP0.59
TPSA200.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 50.59
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-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
(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-[[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
(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-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442
(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
2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
CID 5384581
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10674878
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135974119
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10505903

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-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid (CID 139621869) is (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]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-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid is CN(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-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid?
The InChIKey is JOEDPDMPMXANLK-UBHUBRDASA-N. The full InChI is InChI=1S/C21H31N7O5/c1-28(9-8-12-10-24-18-16(12)17(22)26-21(23)27-18)13-4-2-11(3-5-13)19(31)25-14(20(32)33)6-7-15(29)30/h10-11,13-14H,2-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,22,23,24,26,27)/t11?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid has a molecular weight of 461.52 g/mol, XLogP of 0.59, 10 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-methylamino]cyclohexanecarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 139621869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).