4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C29H30N8O — CID 122584008

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)c3nccn23)CC1
InChIInChI=1S/C29H30N8O/c1-34(2)23-11-15-35(16-12-23)29-33-27(21-7-5-20(18-30)6-8-21)26(28-31-13-17-37(28)29)22-9-10-24(32-19-22)36-14-3-4-25(36)38/h5-10,13,17,19,23H,3-4,11-12,14-16H2,1-2H3
InChIKeyNWIMJTJDKLWBHG-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.99
Rot. Bonds5

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584008) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584008
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)c3nccn23)CC1
InChIInChI=1S/C29H30N8O/c1-34(2)23-11-15-35(16-12-23)29-33-27(21-7-5-20(18-30)6-8-21)26(28-31-13-17-37(28)29)22-9-10-24(32-19-22)36-14-3-4-25(36)38/h5-10,13,17,19,23H,3-4,11-12,14-16H2,1-2H3
InChIKeyNWIMJTJDKLWBHG-UHFFFAOYSA-N
XLogP3.99
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584008) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)cc3)c(-c3ccc(N4CCCC4=O)nc3)c3nccn23)CC1.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is NWIMJTJDKLWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-34(2)23-11-15-35(16-12-23)29-33-27(21-7-5-20(18-30)6-8-21)26(28-31-13-17-37(28)29)22-9-10-24(32-19-22)36-14-3-4-25(36)38/h5-10,13,17,19,23H,3-4,11-12,14-16H2,1-2H3.
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).