[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

C23H30N6O3S2 — CID 160562254

IUPAC[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(=O)(=O)CC5CC5)cn34)n2)C1
InChIInChI=1S/C23H30N6O3S2/c1-16-10-18(27-33(2,3)30)13-28(12-16)22-8-9-24-23(26-22)20-11-25-21-7-6-19(14-29(20)21)34(31,32)15-17-4-5-17/h6-9,11,14,16-18H,4-5,10,12-13,15H2,1-3H3/t16-,18+/m0/s1
InChIKeyQZLUYFMDKYCFCD-FUHWJXTLSA-N
MW502.67 g/mol
LogP2.92
Rot. Bonds6

About [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane

[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 160562254) has the molecular formula C23H30N6O3S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID160562254
Molecular FormulaC23H30N6O3S2
Molecular Weight502.67 g/mol
Exact Mass502.18
IUPAC Name[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(=O)(=O)CC5CC5)cn34)n2)C1
InChIInChI=1S/C23H30N6O3S2/c1-16-10-18(27-33(2,3)30)13-28(12-16)22-8-9-24-23(26-22)20-11-25-21-7-6-19(14-29(20)21)34(31,32)15-17-4-5-17/h6-9,11,14,16-18H,4-5,10,12-13,15H2,1-3H3/t16-,18+/m0/s1
InChIKeyQZLUYFMDKYCFCD-FUHWJXTLSA-N
XLogP2.92
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 160562254) is [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(=O)(=O)CC5CC5)cn34)n2)C1.
What is the InChIKey of [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is QZLUYFMDKYCFCD-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H30N6O3S2/c1-16-10-18(27-33(2,3)30)13-28(12-16)22-8-9-24-23(26-22)20-11-25-21-7-6-19(14-29(20)21)34(31,32)15-17-4-5-17/h6-9,11,14,16-18H,4-5,10,12-13,15H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 502.67 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 160562254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).