tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate

C22H28ClN7O2S — CID 156751753

IUPACtert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nccn3c(Sc4ccnc(N)c4Cl)ncc23)CC1
InChIInChI=1S/C22H28ClN7O2S/c1-21(2,3)32-20(31)28-22(4)6-10-29(11-7-22)18-14-13-27-19(30(14)12-9-26-18)33-15-5-8-25-17(24)16(15)23/h5,8-9,12-13H,6-7,10-11H2,1-4H3,(H2,24,25)(H,28,31)
InChIKeyNGJSVJXKDRFMGN-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 156751753) has the molecular formula C22H28ClN7O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID156751753
Molecular FormulaC22H28ClN7O2S
Molecular Weight490.03 g/mol
Exact Mass489.17
IUPAC Nametert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nccn3c(Sc4ccnc(N)c4Cl)ncc23)CC1
InChIInChI=1S/C22H28ClN7O2S/c1-21(2,3)32-20(31)28-22(4)6-10-29(11-7-22)18-14-13-27-19(30(14)12-9-26-18)33-15-5-8-25-17(24)16(15)23/h5,8-9,12-13H,6-7,10-11H2,1-4H3,(H2,24,25)(H,28,31)
InChIKeyNGJSVJXKDRFMGN-UHFFFAOYSA-N
XLogP4.39
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
CID 135240548
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-4-pyridinyl]sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylic acid
CID 175443005
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782778
methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
CID 166465374
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782749
3-chloro-4-[[4-[4-methyl-4-(methylamino)piperidin-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]sulfanyl]pyridin-2-amine
CID 142403885
tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 142403906
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate (CID 156751753) is tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2nccn3c(Sc4ccnc(N)c4Cl)ncc23)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is NGJSVJXKDRFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2S/c1-21(2,3)32-20(31)28-22(4)6-10-29(11-7-22)18-14-13-27-19(30(14)12-9-26-18)33-15-5-8-25-17(24)16(15)23/h5,8-9,12-13H,6-7,10-11H2,1-4H3,(H2,24,25)(H,28,31).
What are the key properties of tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 490.03 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 156751753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).