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

C24H24ClFN6S — CID 157132279

IUPAC2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1
InChIInChI=1S/C24H24ClFN6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32)/t12-,13?,14?,19+/m0/s1
InChIKeyNJKHYAIOIDUNBV-HKWLTPLLSA-N
MW483.02 g/mol
LogP6.48
Rot. Bonds4

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

2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine (PubChem CID 157132279) has the molecular formula C24H24ClFN6S and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
PubChem CID157132279
Molecular FormulaC24H24ClFN6S
Molecular Weight483.02 g/mol
Exact Mass482.15
IUPAC Name2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1
InChIInChI=1S/C24H24ClFN6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32)/t12-,13?,14?,19+/m0/s1
InChIKeyNJKHYAIOIDUNBV-HKWLTPLLSA-N
XLogP6.48
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883180
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
N-(4-(3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46843255
N-(4-(6-chloro-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883181
US10987354, Example 27
CID 135136682
US10987354, Example 29
CID 135136696
US10987354, Example 63
CID 135136711
US10987354, Example 64
CID 135136925
US10987354, Example 33
CID 135136966
US10987354, Example 62
CID 135136993
US10987354, Example 13
CID 142374252
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530526

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine (CID 157132279) is 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine is Cc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1.
What is the InChIKey of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The InChIKey is NJKHYAIOIDUNBV-HKWLTPLLSA-N. The full InChI is InChI=1S/C24H24ClFN6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32)/t12-,13?,14?,19+/m0/s1.
What are the key properties of 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?
2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine has a molecular weight of 483.02 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 157132279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).