N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

C27H32FN9 — CID 130301032

IUPACN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34)/t21-/m0/s1
InChIKeyNZJMHSTXIXCELC-NRFANRHFSA-N
MW501.61 g/mol
LogP4.34
Rot. Bonds6

About N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 130301032) has the molecular formula C27H32FN9 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
PubChem CID130301032
Molecular FormulaC27H32FN9
Molecular Weight501.61 g/mol
Exact Mass501.28
IUPAC NameN-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34)/t21-/m0/s1
InChIKeyNZJMHSTXIXCELC-NRFANRHFSA-N
XLogP4.34
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (CID 130301032) is N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is Cc1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@H]6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The InChIKey is NZJMHSTXIXCELC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32FN9/c1-17(2)37-18(3)32-26-23(37)11-20(13-30-26)25-22(28)14-31-27(34-25)33-24-7-6-19(12-29-24)15-35-9-10-36-8-4-5-21(36)16-35/h6-7,11-14,17,21H,4-5,8-10,15-16H2,1-3H3,(H,29,31,33,34)/t21-/m0/s1.
What are the key properties of N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 130301032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).