benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate

C20H21ClN4O2 — CID 166450865

IUPACbenzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2ccc3cnc(Cl)nc32)CC1
InChIInChI=1S/C20H21ClN4O2/c21-19-22-12-17-8-11-25(18(17)23-19)13-15-6-9-24(10-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2
InChIKeyYVQKGGDWZSXENI-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.13
Rot. Bonds4

About benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate

benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate (PubChem CID 166450865) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
PubChem CID166450865
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Namebenzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2ccc3cnc(Cl)nc32)CC1
InChIInChI=1S/C20H21ClN4O2/c21-19-22-12-17-8-11-25(18(17)23-19)13-15-6-9-24(10-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2
InChIKeyYVQKGGDWZSXENI-UHFFFAOYSA-N
XLogP4.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate (CID 166450865) is benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cn2ccc3cnc(Cl)nc32)CC1.
What is the InChIKey of benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate?
The InChIKey is YVQKGGDWZSXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-19-22-12-17-8-11-25(18(17)23-19)13-15-6-9-24(10-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2.
What are the key properties of benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate?
benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate has a molecular weight of 384.87 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166450865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).