tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate

C23H33N5O3 — CID 154684504

IUPACtert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)31-21(30)27-12-8-15(9-13-27)25-20-24-14-17-18(26-20)28(16-6-4-5-7-16)19(29)23(17)10-11-23/h14-16H,4-13H2,1-3H3,(H,24,25,26)
InChIKeyMIKIJNRQVCBWGG-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate (PubChem CID 154684504) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate
PubChem CID154684504
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nametert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)31-21(30)27-12-8-15(9-13-27)25-20-24-14-17-18(26-20)28(16-6-4-5-7-16)19(29)23(17)10-11-23/h14-16H,4-13H2,1-3H3,(H,24,25,26)
InChIKeyMIKIJNRQVCBWGG-UHFFFAOYSA-N
XLogP3.61
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate (CID 154684504) is tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1.
What is the InChIKey of tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate?
The InChIKey is MIKIJNRQVCBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-22(2,3)31-21(30)27-12-8-15(9-13-27)25-20-24-14-17-18(26-20)28(16-6-4-5-7-16)19(29)23(17)10-11-23/h14-16H,4-13H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 154684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).