N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide

C20H22Cl2N6O3S — CID 46899595

IUPACN-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C20H22Cl2N6O3S/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)28-10-17(25-20(28)24-11)19(29)27-6-5-13(9-27)26-32(2,30)31/h3-4,7,10,13,26H,5-6,8-9,23H2,1-2H3/t13-/m0/s1
InChIKeyBYPUTAKAOUIYHF-ZDUSSCGKSA-N
MW497.41 g/mol
LogP2.23
Rot. Bonds5

About N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 46899595) has the molecular formula C20H22Cl2N6O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID46899595
Molecular FormulaC20H22Cl2N6O3S
Molecular Weight497.41 g/mol
Exact Mass496.09
IUPAC NameN-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C20H22Cl2N6O3S/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)28-10-17(25-20(28)24-11)19(29)27-6-5-13(9-27)26-32(2,30)31/h3-4,7,10,13,26H,5-6,8-9,23H2,1-2H3/t13-/m0/s1
InChIKeyBYPUTAKAOUIYHF-ZDUSSCGKSA-N
XLogP2.23
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide (CID 46899595) is N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide is Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BYPUTAKAOUIYHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2N6O3S/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)28-10-17(25-20(28)24-11)19(29)27-6-5-13(9-27)26-32(2,30)31/h3-4,7,10,13,26H,5-6,8-9,23H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 497.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 46899595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).