benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C32H38Cl2N10O2 — CID 161239489

IUPACbenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1.C[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClN5O2.C12H16ClN5/c1-13-7-8-15(23-18-16-9-10-22-17(16)24-19(21)25-18)11-26(13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(6-15-7)16-11-9-4-5-14-10(9)17-12(13)18-11/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25);4-5,7-8,15H,2-3,6H2,1H3,(H2,14,16,17,18)/t13-,15+;7-,8+/m00/s1
InChIKeyUZUQTXDIFDQKGG-JQWRJADKSA-N
MW665.63 g/mol
LogP6.38
Rot. Bonds6

About benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 161239489) has the molecular formula C32H38Cl2N10O2 and a molecular weight of 665.63 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID161239489
Molecular FormulaC32H38Cl2N10O2
Molecular Weight665.63 g/mol
Exact Mass664.26
IUPAC Namebenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1.C[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClN5O2.C12H16ClN5/c1-13-7-8-15(23-18-16-9-10-22-17(16)24-19(21)25-18)11-26(13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(6-15-7)16-11-9-4-5-14-10(9)17-12(13)18-11/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25);4-5,7-8,15H,2-3,6H2,1H3,(H2,14,16,17,18)/t13-,15+;7-,8+/m00/s1
InChIKeyUZUQTXDIFDQKGG-JQWRJADKSA-N
XLogP6.38
TPSA148.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methoxy-2-[(6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-3-carboxylate
CID 123962834
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 175145150
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 122683207
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (2S,5S)-5-[[4-(7-chloro-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(7-dimethylphosphoryl-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;dimethyl(oxo)phosphanium
CID 159497097

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 161239489) is benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1.C[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UZUQTXDIFDQKGG-JQWRJADKSA-N. The full InChI is InChI=1S/C20H22ClN5O2.C12H16ClN5/c1-13-7-8-15(23-18-16-9-10-22-17(16)24-19(21)25-18)11-26(13)20(27)28-12-14-5-3-2-4-6-14;1-7-2-3-8(6-15-7)16-11-9-4-5-14-10(9)17-12(13)18-11/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25);4-5,7-8,15H,2-3,6H2,1H3,(H2,14,16,17,18)/t13-,15+;7-,8+/m00/s1.
What are the key properties of benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 665.63 g/mol, XLogP of 6.38, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161239489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).