N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine

C28H34FN9 — CID 130301017

IUPACN-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine
SMILESCn1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cc2c1C(C)(C)C
InChIInChI=1S/C28H34FN9/c1-28(2,3)25-21-12-19(14-31-26(21)35-36(25)4)24-22(29)15-32-27(34-24)33-23-8-7-18(13-30-23)16-37-10-11-38-9-5-6-20(38)17-37/h7-8,12-15,20H,5-6,9-11,16-17H2,1-4H3,(H,30,32,33,34)/t20-/m1/s1
InChIKeyCKERNBMDYQJBJT-HXUWFJFHSA-N
MW515.64 g/mol
LogP4.28
Rot. Bonds5

About N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine

N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine (PubChem CID 130301017) has the molecular formula C28H34FN9 and a molecular weight of 515.64 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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine
PubChem CID130301017
Molecular FormulaC28H34FN9
Molecular Weight515.64 g/mol
Exact Mass515.29
IUPAC NameN-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine
SMILESCn1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cc2c1C(C)(C)C
InChIInChI=1S/C28H34FN9/c1-28(2,3)25-21-12-19(14-31-26(21)35-36(25)4)24-22(29)15-32-27(34-24)33-23-8-7-18(13-30-23)16-37-10-11-38-9-5-6-20(38)17-37/h7-8,12-15,20H,5-6,9-11,16-17H2,1-4H3,(H,30,32,33,34)/t20-/m1/s1
InChIKeyCKERNBMDYQJBJT-HXUWFJFHSA-N
XLogP4.28
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.28
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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine (CID 130301017) is N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine is Cn1nc2ncc(-c3nc(Nc4ccc(CN5CCN6CCC[C@@H]6C5)cn4)ncc3F)cc2c1C(C)(C)C.
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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine?
The InChIKey is CKERNBMDYQJBJT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34FN9/c1-28(2,3)25-21-12-19(14-31-26(21)35-36(25)4)24-22(29)15-32-27(34-24)33-23-8-7-18(13-30-23)16-37-10-11-38-9-5-6-20(38)17-37/h7-8,12-15,20H,5-6,9-11,16-17H2,1-4H3,(H,30,32,33,34)/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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine?
N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine has a molecular weight of 515.64 g/mol, XLogP of 4.28, 5 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]-4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 130301017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).