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

C19H23F2N7OS — CID 139350913

IUPAC[(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-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(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C19H23F2N7OS/c1-12-6-13(26-30(2,3)29)10-27(9-12)16-4-5-22-19(25-16)15-7-24-17-8-23-14(18(20)21)11-28(15)17/h4-5,7-8,11-13,18H,6,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyJWUJUIWCZVUSCI-OLZOCXBDSA-N
MW435.50 g/mol
LogP3.07
Rot. Bonds4

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

[(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 139350913) has the molecular formula C19H23F2N7OS and a molecular weight of 435.50 g/mol. Its IUPAC name is [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID139350913
Molecular FormulaC19H23F2N7OS
Molecular Weight435.50 g/mol
Exact Mass435.17
IUPAC Name[(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-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(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C19H23F2N7OS/c1-12-6-13(26-30(2,3)29)10-27(9-12)16-4-5-22-19(25-16)15-7-24-17-8-23-14(18(20)21)11-28(15)17/h4-5,7-8,11-13,18H,6,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyJWUJUIWCZVUSCI-OLZOCXBDSA-N
XLogP3.07
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3S)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1-pyrimidin-4-ylpiperidin-3-amine
CID 171359505
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidine-3-carboxamide
CID 139343257
(3S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343435
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343437
3-[4-[3-(Methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343452
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide
CID 139343553
6-(Difluoromethyl)-3-[4-[2,5-dimethyl-3-(methylsulfinylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139343652
3-[4-(7-Methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343656
3-[4-[3-(Methylsulfinylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343685
[2-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate
CID 139343764
3-[4-[3-(Methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343812
6-(difluoromethyl)-3-[4-[(3S)-3-(sulfamoylamino)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139343889

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 139350913) is [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-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(-c3cnc4cnc(C(F)F)cn34)n2)C1.
What is the InChIKey of [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is JWUJUIWCZVUSCI-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23F2N7OS/c1-12-6-13(26-30(2,3)29)10-27(9-12)16-4-5-22-19(25-16)15-7-24-17-8-23-14(18(20)21)11-28(15)17/h4-5,7-8,11-13,18H,6,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 435.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 139350913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).