3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C32H37FN10O — CID 118164222

IUPAC3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1c(NC2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)nc1-c1ccnc(N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C32H37FN10O/c1-21-30(22-9-13-35-28(17-22)41-15-10-25(11-16-41)40(2)3)38-32(26-18-36-27-7-6-23(33)19-43(26)27)39-31(21)37-24-5-4-14-42(20-24)29(44)8-12-34/h6-7,9,13,17-19,24-25H,4-5,8,10-11,14-16,20H2,1-3H3,(H,37,38,39)
InChIKeyGGVGMXFSVNJQEQ-UHFFFAOYSA-N
MW596.72 g/mol
LogP4.15
Rot. Bonds7

About 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118164222) has the molecular formula C32H37FN10O and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118164222
Molecular FormulaC32H37FN10O
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Name3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1c(NC2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)nc1-c1ccnc(N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C32H37FN10O/c1-21-30(22-9-13-35-28(17-22)41-15-10-25(11-16-41)40(2)3)38-32(26-18-36-27-7-6-23(33)19-43(26)27)39-31(21)37-24-5-4-14-42(20-24)29(44)8-12-34/h6-7,9,13,17-19,24-25H,4-5,8,10-11,14-16,20H2,1-3H3,(H,37,38,39)
InChIKeyGGVGMXFSVNJQEQ-UHFFFAOYSA-N
XLogP4.15
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118164222) is 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1c(NC2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)nc1-c1ccnc(N2CCC(N(C)C)CC2)c1.
What is the InChIKey of 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is GGVGMXFSVNJQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN10O/c1-21-30(22-9-13-35-28(17-22)41-15-10-25(11-16-41)40(2)3)38-32(26-18-36-27-7-6-23(33)19-43(26)27)39-31(21)37-24-5-4-14-42(20-24)29(44)8-12-34/h6-7,9,13,17-19,24-25H,4-5,8,10-11,14-16,20H2,1-3H3,(H,37,38,39).
What are the key properties of 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 596.72 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118164222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).