(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide

C22H32N6O — CID 44586468

IUPAC(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C22H32N6O/c1-22(2,16-27(3)4)15-24-20(29)18-11-8-14-28(18)21-23-13-12-19(26-21)25-17-9-6-5-7-10-17/h5-7,9-10,12-13,18H,8,11,14-16H2,1-4H3,(H,24,29)(H,23,25,26)/t18-/m0/s1
InChIKeyLMSPZBUVFBBWQX-SFHVURJKSA-N
MW396.54 g/mol
LogP2.89
Rot. Bonds8

About (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide

(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide (PubChem CID 44586468) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
PubChem CID44586468
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C22H32N6O/c1-22(2,16-27(3)4)15-24-20(29)18-11-8-14-28(18)21-23-13-12-19(26-21)25-17-9-6-5-7-10-17/h5-7,9-10,12-13,18H,8,11,14-16H2,1-4H3,(H,24,29)(H,23,25,26)/t18-/m0/s1
InChIKeyLMSPZBUVFBBWQX-SFHVURJKSA-N
XLogP2.89
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide (CID 44586468) is (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide is CN(C)CC(C)(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
The InChIKey is LMSPZBUVFBBWQX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N6O/c1-22(2,16-27(3)4)15-24-20(29)18-11-8-14-28(18)21-23-13-12-19(26-21)25-17-9-6-5-7-10-17/h5-7,9-10,12-13,18H,8,11,14-16H2,1-4H3,(H,24,29)(H,23,25,26)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-anilinopyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).