N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

C25H28FN9 — CID 130320479

IUPACN-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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(CN5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H28FN9/c1-14(2)35-15(3)31-24-21(35)6-17(9-29-24)23-20(26)11-30-25(33-23)32-22-5-4-16(8-28-22)12-34-13-18-7-19(34)10-27-18/h4-6,8-9,11,14,18-19,27H,7,10,12-13H2,1-3H3,(H,28,30,32,33)/t18-,19-/m0/s1
InChIKeyKCRHHWXFYIFFII-OALUTQOASA-N
MW473.56 g/mol
LogP3.60
Rot. Bonds6

About N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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 130320479) has the molecular formula C25H28FN9 and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
PubChem CID130320479
Molecular FormulaC25H28FN9
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC NameN-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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(CN5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H28FN9/c1-14(2)35-15(3)31-24-21(35)6-17(9-29-24)23-20(26)11-30-25(33-23)32-22-5-4-16(8-28-22)12-34-13-18-7-19(34)10-27-18/h4-6,8-9,11,14,18-19,27H,7,10,12-13H2,1-3H3,(H,28,30,32,33)/t18-,19-/m0/s1
InChIKeyKCRHHWXFYIFFII-OALUTQOASA-N
XLogP3.60
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (CID 130320479) is N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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(CN5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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 KCRHHWXFYIFFII-OALUTQOASA-N. The full InChI is InChI=1S/C25H28FN9/c1-14(2)35-15(3)31-24-21(35)6-17(9-29-24)23-20(26)11-30-25(33-23)32-22-5-4-16(8-28-22)12-34-13-18-7-19(34)10-27-18/h4-6,8-9,11,14,18-19,27H,7,10,12-13H2,1-3H3,(H,28,30,32,33)/t18-,19-/m0/s1.
What are the key properties of N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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 473.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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 130320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).