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

C27H32FN9 — CID 130301055

IUPACN-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C27H32FN9/c1-17(2)25-21-11-19(13-30-26(21)34-35(25)3)24-22(28)14-31-27(33-24)32-23-7-6-18(12-29-23)15-36-9-10-37-8-4-5-20(37)16-36/h6-7,11-14,17,20H,4-5,8-10,15-16H2,1-3H3,(H,29,31,32,33)/t20-/m1/s1
InChIKeyRMPWHEANQPRCAK-HXUWFJFHSA-N
MW501.61 g/mol
LogP4.11
Rot. Bonds6

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

N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 130301055) has the molecular formula C27H32FN9 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID130301055
Molecular FormulaC27H32FN9
Molecular Weight501.61 g/mol
Exact Mass501.28
IUPAC NameN-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C27H32FN9/c1-17(2)25-21-11-19(13-30-26(21)34-35(25)3)24-22(28)14-31-27(33-24)32-23-7-6-18(12-29-23)15-36-9-10-37-8-4-5-20(37)16-36/h6-7,11-14,17,20H,4-5,8-10,15-16H2,1-3H3,(H,29,31,32,33)/t20-/m1/s1
InChIKeyRMPWHEANQPRCAK-HXUWFJFHSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (CID 130301055) is N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cnc2nn1C.
What is the InChIKey of N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is RMPWHEANQPRCAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32FN9/c1-17(2)25-21-11-19(13-30-26(21)34-35(25)3)24-22(28)14-31-27(33-24)32-23-7-6-18(12-29-23)15-36-9-10-37-8-4-5-20(37)16-36/h6-7,11-14,17,20H,4-5,8-10,15-16H2,1-3H3,(H,29,31,32,33)/t20-/m1/s1.
What are the key properties of N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 130301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).