4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C28H34FN9 — CID 130320404

IUPAC4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCN1[C@@H]2CC[C@H]1CN(Cc1ccc(Nc3ncc(F)c(-c4cnc5nn(C)c(C(C)(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C28H34FN9/c1-28(2,3)25-21-10-18(12-31-26(21)35-37(25)5)24-22(29)13-32-27(34-24)33-23-9-6-17(11-30-23)14-38-15-19-7-8-20(16-38)36(19)4/h6,9-13,19-20H,7-8,14-16H2,1-5H3,(H,30,32,33,34)/t19-,20+
InChIKeyXIUPOZDEVDGCIG-BGYRXZFFSA-N
MW515.64 g/mol
LogP4.28
Rot. Bonds5

About 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 130320404) has the molecular formula C28H34FN9 and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID130320404
Molecular FormulaC28H34FN9
Molecular Weight515.64 g/mol
Exact Mass515.29
IUPAC Name4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCN1[C@@H]2CC[C@H]1CN(Cc1ccc(Nc3ncc(F)c(-c4cnc5nn(C)c(C(C)(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C28H34FN9/c1-28(2,3)25-21-10-18(12-31-26(21)35-37(25)5)24-22(29)13-32-27(34-24)33-23-9-6-17(11-30-23)14-38-15-19-7-8-20(16-38)36(19)4/h6,9-13,19-20H,7-8,14-16H2,1-5H3,(H,30,32,33,34)/t19-,20+
InChIKeyXIUPOZDEVDGCIG-BGYRXZFFSA-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 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 130320404) is 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is CN1[C@@H]2CC[C@H]1CN(Cc1ccc(Nc3ncc(F)c(-c4cnc5nn(C)c(C(C)(C)C)c5c4)n3)nc1)C2.
What is the InChIKey of 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is XIUPOZDEVDGCIG-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H34FN9/c1-28(2,3)25-21-10-18(12-31-26(21)35-37(25)5)24-22(29)13-32-27(34-24)33-23-9-6-17(11-30-23)14-38-15-19-7-8-20(16-38)36(19)4/h6,9-13,19-20H,7-8,14-16H2,1-5H3,(H,30,32,33,34)/t19-,20+.
What are the key properties of 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-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 4-(3-tert-butyl-2-methylpyrazolo[3,4-b]pyridin-5-yl)-5-fluoro-N-[5-[[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 130320404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).