N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C19H17F2N5S — CID 168772851

IUPACN-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFC1(F)CCC(Nc2ncc3c(-c4cc5cnccc5s4)c[nH]c3n2)CC1
InChIInChI=1S/C19H17F2N5S/c20-19(21)4-1-12(2-5-19)25-18-24-10-14-13(9-23-17(14)26-18)16-7-11-8-22-6-3-15(11)27-16/h3,6-10,12H,1-2,4-5H2,(H2,23,24,25,26)
InChIKeyOTGUQRSLIBWBEV-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.22
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168772851) has the molecular formula C19H17F2N5S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772851
Molecular FormulaC19H17F2N5S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC NameN-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFC1(F)CCC(Nc2ncc3c(-c4cc5cnccc5s4)c[nH]c3n2)CC1
InChIInChI=1S/C19H17F2N5S/c20-19(21)4-1-12(2-5-19)25-18-24-10-14-13(9-23-17(14)26-18)16-7-11-8-22-6-3-15(11)27-16/h3,6-10,12H,1-2,4-5H2,(H2,23,24,25,26)
InChIKeyOTGUQRSLIBWBEV-UHFFFAOYSA-N
XLogP5.22
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168772851) is N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is FC1(F)CCC(Nc2ncc3c(-c4cc5cnccc5s4)c[nH]c3n2)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is OTGUQRSLIBWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5S/c20-19(21)4-1-12(2-5-19)25-18-24-10-14-13(9-23-17(14)26-18)16-7-11-8-22-6-3-15(11)27-16/h3,6-10,12H,1-2,4-5H2,(H2,23,24,25,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 385.44 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-5-thieno[3,2-c]pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168772851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).