2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid

C19H21N5O5S — CID 18984530

IUPAC2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1ncnc2[nH]cc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c12
InChIInChI=1S/C19H21N5O5S/c20-16-15-10(8-21-17(15)23-9-22-16)2-1-3-11-4-6-13(30-11)18(27)24-12(19(28)29)5-7-14(25)26/h4,6,8-9,12H,1-3,5,7H2,(H,24,27)(H,25,26)(H,28,29)(H3,20,21,22,23)
InChIKeyKLHKKUGNSOPGFF-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.82
Rot. Bonds10

About 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid

2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 18984530) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID18984530
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1ncnc2[nH]cc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c12
InChIInChI=1S/C19H21N5O5S/c20-16-15-10(8-21-17(15)23-9-22-16)2-1-3-11-4-6-13(30-11)18(27)24-12(19(28)29)5-7-14(25)26/h4,6,8-9,12H,1-3,5,7H2,(H,24,27)(H,25,26)(H,28,29)(H3,20,21,22,23)
InChIKeyKLHKKUGNSOPGFF-UHFFFAOYSA-N
XLogP1.82
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 18984530) is 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1ncnc2[nH]cc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c12.
What is the InChIKey of 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is KLHKKUGNSOPGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c20-16-15-10(8-21-17(15)23-9-22-16)2-1-3-11-4-6-13(30-11)18(27)24-12(19(28)29)5-7-14(25)26/h4,6,8-9,12H,1-3,5,7H2,(H,24,27)(H,25,26)(H,28,29)(H3,20,21,22,23).
What are the key properties of 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid?
2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 431.47 g/mol, XLogP of 1.82, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18984530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).