4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

C27H32FN9 — CID 130320344

IUPAC4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6)cn4)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C27H32FN9/c1-16-32-25-22(37(16)27(2,3)4)9-18(11-30-25)24-21(28)12-31-26(35-24)34-23-8-5-17(10-29-23)13-36-14-19-6-7-20(15-36)33-19/h5,8-12,19-20,33H,6-7,13-15H2,1-4H3,(H,29,31,34,35)
InChIKeyHYGPQBUNBLXVKM-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.17
Rot. Bonds5

About 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 130320344) has the molecular formula C27H32FN9 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID130320344
Molecular FormulaC27H32FN9
Molecular Weight501.61 g/mol
Exact Mass501.28
IUPAC Name4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6)cn4)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C27H32FN9/c1-16-32-25-22(37(16)27(2,3)4)9-18(11-30-25)24-21(28)12-31-26(35-24)34-23-8-5-17(10-29-23)13-36-14-19-6-7-20(15-36)33-19/h5,8-12,19-20,33H,6-7,13-15H2,1-4H3,(H,29,31,34,35)
InChIKeyHYGPQBUNBLXVKM-UHFFFAOYSA-N
XLogP4.17
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 130320344) is 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is Cc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6)cn4)ncc3F)cc2n1C(C)(C)C.
What is the InChIKey of 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is HYGPQBUNBLXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9/c1-16-32-25-22(37(16)27(2,3)4)9-18(11-30-25)24-21(28)12-31-26(35-24)34-23-8-5-17(10-29-23)13-36-14-19-6-7-20(15-36)33-19/h5,8-12,19-20,33H,6-7,13-15H2,1-4H3,(H,29,31,34,35).
What are the key properties of 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 130320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).