tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

C23H28ClN9O2 — CID 54588068

IUPACtert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28ClN9O2/c1-14(30-20-18-19(27-11-26-18)28-12-29-20)15-9-16(24)17-10-25-13-33(17)21(15)31-5-7-32(8-6-31)22(34)35-23(2,3)4/h9-14H,5-8H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyGFECVMGMJNFQMQ-UHFFFAOYSA-N
MW497.99 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 54588068) has the molecular formula C23H28ClN9O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID54588068
Molecular FormulaC23H28ClN9O2
Molecular Weight497.99 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28ClN9O2/c1-14(30-20-18-19(27-11-26-18)28-12-29-20)15-9-16(24)17-10-25-13-33(17)21(15)31-5-7-32(8-6-31)22(34)35-23(2,3)4/h9-14H,5-8H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyGFECVMGMJNFQMQ-UHFFFAOYSA-N
XLogP3.88
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (CID 54588068) is tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is GFECVMGMJNFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN9O2/c1-14(30-20-18-19(27-11-26-18)28-12-29-20)15-9-16(24)17-10-25-13-33(17)21(15)31-5-7-32(8-6-31)22(34)35-23(2,3)4/h9-14H,5-8H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 497.99 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 54588068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).