N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine

C20H19ClN6S — CID 147270423

IUPACN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESClc1cnc2[nH]cc(-c3nc(N[C@@H]4CC5CCC4CC5)c4ccsc4n3)c2n1
InChIInChI=1S/C20H19ClN6S/c21-15-9-23-19-16(25-15)13(8-22-19)18-26-17(12-5-6-28-20(12)27-18)24-14-7-10-1-3-11(14)4-2-10/h5-6,8-11,14H,1-4,7H2,(H,22,23)(H,24,26,27)/t10?,11?,14-/m1/s1
InChIKeyCQHQOCASZRIIIS-QIMFLAQGSA-N
MW410.93 g/mol
LogP5.27
Rot. Bonds3

About N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 147270423) has the molecular formula C20H19ClN6S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID147270423
Molecular FormulaC20H19ClN6S
Molecular Weight410.93 g/mol
Exact Mass410.11
IUPAC NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESClc1cnc2[nH]cc(-c3nc(N[C@@H]4CC5CCC4CC5)c4ccsc4n3)c2n1
InChIInChI=1S/C20H19ClN6S/c21-15-9-23-19-16(25-15)13(8-22-19)18-26-17(12-5-6-28-20(12)27-18)24-14-7-10-1-3-11(14)4-2-10/h5-6,8-11,14H,1-4,7H2,(H,22,23)(H,24,26,27)/t10?,11?,14-/m1/s1
InChIKeyCQHQOCASZRIIIS-QIMFLAQGSA-N
XLogP5.27
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine
CID 135136698
N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 135218094
N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
CID 167449319
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458964
2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 158309890
3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid
CID 142374213
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 167449447
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136678
2-chloro-N-(2-methylcycloheptyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321967
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136851
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-pyrrol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142374247
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
CID 134272647

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine (CID 147270423) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine is Clc1cnc2[nH]cc(-c3nc(N[C@@H]4CC5CCC4CC5)c4ccsc4n3)c2n1.
What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CQHQOCASZRIIIS-QIMFLAQGSA-N. The full InChI is InChI=1S/C20H19ClN6S/c21-15-9-23-19-16(25-15)13(8-22-19)18-26-17(12-5-6-28-20(12)27-18)24-14-7-10-1-3-11(14)4-2-10/h5-6,8-11,14H,1-4,7H2,(H,22,23)(H,24,26,27)/t10?,11?,14-/m1/s1.
What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine?
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 410.93 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 147270423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).