6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine

C23H21ClF2N6S — CID 158096640

IUPAC6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccc(Cl)s2)c1F
InChIInChI=1S/C23H21ClF2N6S/c1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-15(24)33-14)31-21(32-22)13-8-27-23-19(13)29-16(25)9-28-23/h6-12,18H,2-5H2,1H3,(H,27,28)(H,30,31,32)/t10-,11?,12?,18+/m0/s1
InChIKeySHWXHTCDTLITML-YNBRJMTKSA-N
MW486.98 g/mol
LogP6.31
Rot. Bonds4

About 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine

6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (PubChem CID 158096640) has the molecular formula C23H21ClF2N6S and a molecular weight of 486.98 g/mol. Its IUPAC name is 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
PubChem CID158096640
Molecular FormulaC23H21ClF2N6S
Molecular Weight486.98 g/mol
Exact Mass486.12
IUPAC Name6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccc(Cl)s2)c1F
InChIInChI=1S/C23H21ClF2N6S/c1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-15(24)33-14)31-21(32-22)13-8-27-23-19(13)29-16(25)9-28-23/h6-12,18H,2-5H2,1H3,(H,27,28)(H,30,31,32)/t10-,11?,12?,18+/m0/s1
InChIKeySHWXHTCDTLITML-YNBRJMTKSA-N
XLogP6.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-(6-chloro-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883181
3-[(3-Chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
CID 126720370
US10987354, Example 27
CID 135136682
US10987354, Example 29
CID 135136696
US10987354, Example 63
CID 135136711
US10987354, Example 33
CID 135136966
US10987354, Example 62
CID 135136993
3-[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980233
US10987354, Example 13
CID 142374252
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530531
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
CID 45483712
2-fluoro-N-[[4-(6-methyl-2-pyridinyl)-5-thieno[3,2-c]pyridin-2-yl-1H-imidazol-2-yl]methyl]aniline
CID 155540083

Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The IUPAC name of 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (CID 158096640) is 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The canonical SMILES for 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccc(Cl)s2)c1F.
What is the InChIKey of 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The InChIKey is SHWXHTCDTLITML-YNBRJMTKSA-N. The full InChI is InChI=1S/C23H21ClF2N6S/c1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-15(24)33-14)31-21(32-22)13-8-27-23-19(13)29-16(25)9-28-23/h6-12,18H,2-5H2,1H3,(H,27,28)(H,30,31,32)/t10-,11?,12?,18+/m0/s1.
What are the key properties of 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine has a molecular weight of 486.98 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorothiophen-2-yl)-5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is sourced from PubChem (CID 158096640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).