tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine

C19H29ClN6O3 — CID 174595291

IUPACtert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine
SMILESCC(C)(C)OC=O.Clc1nc(N2CCOCC2)c2ncn(C3CCNCC3)c2n1
InChIInChI=1S/C14H19ClN6O.C5H10O2/c15-14-18-12(20-5-7-22-8-6-20)11-13(19-14)21(9-17-11)10-1-3-16-4-2-10;1-5(2,3)7-4-6/h9-10,16H,1-8H2;4H,1-3H3
InChIKeyYKRWGPGUFAUSFQ-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine

tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine (PubChem CID 174595291) has the molecular formula C19H29ClN6O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine.

Molecular Properties

Compound Nametert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine
PubChem CID174595291
Molecular FormulaC19H29ClN6O3
Molecular Weight424.93 g/mol
Exact Mass424.20
IUPAC Nametert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine
SMILESCC(C)(C)OC=O.Clc1nc(N2CCOCC2)c2ncn(C3CCNCC3)c2n1
InChIInChI=1S/C14H19ClN6O.C5H10O2/c15-14-18-12(20-5-7-22-8-6-20)11-13(19-14)21(9-17-11)10-1-3-16-4-2-10;1-5(2,3)7-4-6/h9-10,16H,1-8H2;4H,1-3H3
InChIKeyYKRWGPGUFAUSFQ-UHFFFAOYSA-N
XLogP2.20
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine?
The IUPAC name of tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine (CID 174595291) is tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine.
What is the SMILES notation for tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine?
The canonical SMILES for tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine is CC(C)(C)OC=O.Clc1nc(N2CCOCC2)c2ncn(C3CCNCC3)c2n1.
What is the InChIKey of tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine?
The InChIKey is YKRWGPGUFAUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O.C5H10O2/c15-14-18-12(20-5-7-22-8-6-20)11-13(19-14)21(9-17-11)10-1-3-16-4-2-10;1-5(2,3)7-4-6/h9-10,16H,1-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine?
tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine has a molecular weight of 424.93 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine is sourced from PubChem (CID 174595291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).