5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C16H16F3N5O4S — CID 67876633

IUPAC5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc(N)c2c(CCCc3ccc(C(=O)O)s3)c[nH]c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N5O2S.C2HF3O2/c15-11-10-7(6-17-12(10)19-14(16)18-11)2-1-3-8-4-5-9(22-8)13(20)21;3-2(4,5)1(6)7/h4-6H,1-3H2,(H,20,21)(H5,15,16,17,18,19);(H,6,7)
InChIKeyRFPGOQRZYSVKIY-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.69
Rot. Bonds5

About 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67876633) has the molecular formula C16H16F3N5O4S and a molecular weight of 431.40 g/mol. Its IUPAC name is 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67876633
Molecular FormulaC16H16F3N5O4S
Molecular Weight431.40 g/mol
Exact Mass431.09
IUPAC Name5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc(N)c2c(CCCc3ccc(C(=O)O)s3)c[nH]c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N5O2S.C2HF3O2/c15-11-10-7(6-17-12(10)19-14(16)18-11)2-1-3-8-4-5-9(22-8)13(20)21;3-2(4,5)1(6)7/h4-6H,1-3H2,(H,20,21)(H5,15,16,17,18,19);(H,6,7)
InChIKeyRFPGOQRZYSVKIY-UHFFFAOYSA-N
XLogP2.69
TPSA168.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67876633) is 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nc(N)c2c(CCCc3ccc(C(=O)O)s3)c[nH]c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RFPGOQRZYSVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S.C2HF3O2/c15-11-10-7(6-17-12(10)19-14(16)18-11)2-1-3-8-4-5-9(22-8)13(20)21;3-2(4,5)1(6)7/h4-6H,1-3H2,(H,20,21)(H5,15,16,17,18,19);(H,6,7).
What are the key properties of 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 431.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67876633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).