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

C25H33FN8O2 — CID 21050133

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCCCOc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H33FN8O2/c1-2-14-36-24-31-20-4-3-9-28-21(20)34(24)19-5-10-33(11-6-19)22(35)25(26)7-12-32(13-8-25)17-18-15-29-23(27)30-16-18/h3-4,9,15-16,19H,2,5-8,10-14,17H2,1H3,(H2,27,29,30)
InChIKeyUUMGGWPJZFIRAW-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.76
Rot. Bonds7

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

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050133) has the molecular formula C25H33FN8O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[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-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID21050133
Molecular FormulaC25H33FN8O2
Molecular Weight496.59 g/mol
Exact Mass496.27
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCCCOc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H33FN8O2/c1-2-14-36-24-31-20-4-3-9-28-21(20)34(24)19-5-10-33(11-6-19)22(35)25(26)7-12-32(13-8-25)17-18-15-29-23(27)30-16-18/h3-4,9,15-16,19H,2,5-8,10-14,17H2,1H3,(H2,27,29,30)
InChIKeyUUMGGWPJZFIRAW-UHFFFAOYSA-N
XLogP2.76
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[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-propoxyimidazo[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-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050133) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[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-propoxyimidazo[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-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is CCCOc1nc2cccnc2n1C1CCN(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-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is UUMGGWPJZFIRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8O2/c1-2-14-36-24-31-20-4-3-9-28-21(20)34(24)19-5-10-33(11-6-19)22(35)25(26)7-12-32(13-8-25)17-18-15-29-23(27)30-16-18/h3-4,9,15-16,19H,2,5-8,10-14,17H2,1H3,(H2,27,29,30).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 496.59 g/mol, XLogP of 2.76, 7 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-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).