2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C32H31ClN6O2 — CID 59420982

IUPAC2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1Cl)C(=O)N(C)C
InChIInChI=1S/C32H31ClN6O2/c1-19(2)28(30(41)38(3)4)37-29(40)24-9-7-20(15-25(24)33)22-16-35-31-36-17-27(39(31)18-22)32(11-12-32)23-8-10-26-21(14-23)6-5-13-34-26/h5-10,13-19,28H,11-12H2,1-4H3,(H,37,40)/t28-/m0/s1
InChIKeySZMHRISQUUEHCL-NDEPHWFRSA-N
MW567.09 g/mol
LogP5.52
Rot. Bonds7

About 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 59420982) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
PubChem CID59420982
Molecular FormulaC32H31ClN6O2
Molecular Weight567.09 g/mol
Exact Mass566.22
IUPAC Name2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1Cl)C(=O)N(C)C
InChIInChI=1S/C32H31ClN6O2/c1-19(2)28(30(41)38(3)4)37-29(40)24-9-7-20(15-25(24)33)22-16-35-31-36-17-27(39(31)18-22)32(11-12-32)23-8-10-26-21(14-23)6-5-13-34-26/h5-10,13-19,28H,11-12H2,1-4H3,(H,37,40)/t28-/m0/s1
InChIKeySZMHRISQUUEHCL-NDEPHWFRSA-N
XLogP5.52
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 59420982) is 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1Cl)C(=O)N(C)C.
What is the InChIKey of 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is SZMHRISQUUEHCL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c1-19(2)28(30(41)38(3)4)37-29(40)24-9-7-20(15-25(24)33)22-16-35-31-36-17-27(39(31)18-22)32(11-12-32)23-8-10-26-21(14-23)6-5-13-34-26/h5-10,13-19,28H,11-12H2,1-4H3,(H,37,40)/t28-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 567.09 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 59420982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).