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

C20H22ClN5O2 — CID 140780928

IUPACbenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClN5O2/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/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25)/t13-,15+/m0/s1
InChIKeyIHGVGTOGBYHPLW-DZGCQCFKSA-N
MW399.88 g/mol
LogP4.21
Rot. Bonds4

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

benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate (PubChem CID 140780928) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 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.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate
PubChem CID140780928
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Namebenzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Nc2nc(Cl)nc3[nH]ccc23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClN5O2/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/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25)/t13-,15+/m0/s1
InChIKeyIHGVGTOGBYHPLW-DZGCQCFKSA-N
XLogP4.21
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate (CID 140780928) is benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate.
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?
The canonical SMILES for benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate is 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?
The InChIKey is IHGVGTOGBYHPLW-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22ClN5O2/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/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,22,23,24,25)/t13-,15+/m0/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?
benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 140780928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).