[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C23H29FN8OS — CID 10288925

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H29FN8OS/c1-34-22-29-18-3-2-8-26-19(18)32(22)17-4-9-31(10-5-17)20(33)23(24)6-11-30(12-7-23)15-16-13-27-21(25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15H2,1H3,(H2,25,27,28)
InChIKeyVKDJZOXMKLOALY-UHFFFAOYSA-N
MW484.61 g/mol
LogP2.69
Rot. Bonds5

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 10288925) has the molecular formula C23H29FN8OS and a molecular weight of 484.61 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID10288925
Molecular FormulaC23H29FN8OS
Molecular Weight484.61 g/mol
Exact Mass484.22
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H29FN8OS/c1-34-22-29-18-3-2-8-26-19(18)32(22)17-4-9-31(10-5-17)20(33)23(24)6-11-30(12-7-23)15-16-13-27-21(25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15H2,1H3,(H2,25,27,28)
InChIKeyVKDJZOXMKLOALY-UHFFFAOYSA-N
XLogP2.69
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 10288925) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is CSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is VKDJZOXMKLOALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8OS/c1-34-22-29-18-3-2-8-26-19(18)32(22)17-4-9-31(10-5-17)20(33)23(24)6-11-30(12-7-23)15-16-13-27-21(25)28-14-16/h2-3,8,13-14,17H,4-7,9-12,15H2,1H3,(H2,25,27,28).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 484.61 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 10288925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).