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

C31H34F2N10O — CID 118164317

IUPAC3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)C1CCN(c2cc(-c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)ccn2)CC1
InChIInChI=1S/C31H34F2N10O/c1-40(2)23-9-14-41(15-10-23)26-16-20(8-12-35-26)29-28(33)31(37-22-4-3-13-42(19-22)27(44)7-11-34)39-30(38-29)24-17-36-25-6-5-21(32)18-43(24)25/h5-6,8,12,16-18,22-23H,3-4,7,9-10,13-15,19H2,1-2H3,(H,37,38,39)/t22-/m1/s1
InChIKeyGNRZMBOIDZBDNB-JOCHJYFZSA-N
MW600.68 g/mol
LogP3.98
Rot. Bonds7

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

3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118164317) has the molecular formula C31H34F2N10O and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118164317
Molecular FormulaC31H34F2N10O
Molecular Weight600.68 g/mol
Exact Mass600.29
IUPAC Name3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)C1CCN(c2cc(-c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)ccn2)CC1
InChIInChI=1S/C31H34F2N10O/c1-40(2)23-9-14-41(15-10-23)26-16-20(8-12-35-26)29-28(33)31(37-22-4-3-13-42(19-22)27(44)7-11-34)39-30(38-29)24-17-36-25-6-5-21(32)18-43(24)25/h5-6,8,12,16-18,22-23H,3-4,7,9-10,13-15,19H2,1-2H3,(H,37,38,39)/t22-/m1/s1
InChIKeyGNRZMBOIDZBDNB-JOCHJYFZSA-N
XLogP3.98
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118164317) is 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)C1CCN(c2cc(-c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)ccn2)CC1.
What is the InChIKey of 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is GNRZMBOIDZBDNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H34F2N10O/c1-40(2)23-9-14-41(15-10-23)26-16-20(8-12-35-26)29-28(33)31(37-22-4-3-13-42(19-22)27(44)7-11-34)39-30(38-29)24-17-36-25-6-5-21(32)18-43(24)25/h5-6,8,12,16-18,22-23H,3-4,7,9-10,13-15,19H2,1-2H3,(H,37,38,39)/t22-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 600.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118164317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).