tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid

C19H30ClN5O5S — CID 88531587

IUPACtert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H]1CN(Cc2c[nH]c3ncnc(Cl)c23)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN5O2.CH4O3S/c1-11-8-24(6-5-13(11)23-17(25)26-18(2,3)4)9-12-7-20-16-14(12)15(19)21-10-22-16;1-5(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,23,25)(H,20,21,22);1H3,(H,2,3,4)/t11-,13-;/m0./s1
InChIKeyLRXFTDOIXUBTLG-JZKFLRDJSA-N
MW476.00 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid

tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid (PubChem CID 88531587) has the molecular formula C19H30ClN5O5S and a molecular weight of 476.00 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid
PubChem CID88531587
Molecular FormulaC19H30ClN5O5S
Molecular Weight476.00 g/mol
Exact Mass475.17
IUPAC Nametert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H]1CN(Cc2c[nH]c3ncnc(Cl)c23)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN5O2.CH4O3S/c1-11-8-24(6-5-13(11)23-17(25)26-18(2,3)4)9-12-7-20-16-14(12)15(19)21-10-22-16;1-5(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,23,25)(H,20,21,22);1H3,(H,2,3,4)/t11-,13-;/m0./s1
InChIKeyLRXFTDOIXUBTLG-JZKFLRDJSA-N
XLogP2.85
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid
CID 172719783
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 70914877
tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 88531801
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
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CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid?
The IUPAC name of tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid (CID 88531587) is tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid is CS(=O)(=O)O.C[C@H]1CN(Cc2c[nH]c3ncnc(Cl)c23)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid?
The InChIKey is LRXFTDOIXUBTLG-JZKFLRDJSA-N. The full InChI is InChI=1S/C18H26ClN5O2.CH4O3S/c1-11-8-24(6-5-13(11)23-17(25)26-18(2,3)4)9-12-7-20-16-14(12)15(19)21-10-22-16;1-5(2,3)4/h7,10-11,13H,5-6,8-9H2,1-4H3,(H,23,25)(H,20,21,22);1H3,(H,2,3,4)/t11-,13-;/m0./s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid?
tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid has a molecular weight of 476.00 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid is sourced from PubChem (CID 88531587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).