tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

C31H42N6O4 — CID 140580855

IUPACtert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1cc(Nc2nc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)c3occc3n2)ccc1N1CCOCC1
InChIInChI=1S/C31H42N6O4/c1-22-20-23(6-7-25(22)35-15-18-39-19-16-35)32-28-33-24-8-17-40-26(24)27(34-28)36-13-10-31(11-14-36)9-5-12-37(21-31)29(38)41-30(2,3)4/h6-8,17,20H,5,9-16,18-19,21H2,1-4H3,(H,32,33,34)
InChIKeyBPPXEPNMCMZEQD-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (PubChem CID 140580855) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
PubChem CID140580855
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Nametert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1cc(Nc2nc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)c3occc3n2)ccc1N1CCOCC1
InChIInChI=1S/C31H42N6O4/c1-22-20-23(6-7-25(22)35-15-18-39-19-16-35)32-28-33-24-8-17-40-26(24)27(34-28)36-13-10-31(11-14-36)9-5-12-37(21-31)29(38)41-30(2,3)4/h6-8,17,20H,5,9-16,18-19,21H2,1-4H3,(H,32,33,34)
InChIKeyBPPXEPNMCMZEQD-UHFFFAOYSA-N
XLogP5.73
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The IUPAC name of tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (CID 140580855) is tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is Cc1cc(Nc2nc(N3CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC3)c3occc3n2)ccc1N1CCOCC1.
What is the InChIKey of tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The InChIKey is BPPXEPNMCMZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-22-20-23(6-7-25(22)35-15-18-39-19-16-35)32-28-33-24-8-17-40-26(24)27(34-28)36-13-10-31(11-14-36)9-5-12-37(21-31)29(38)41-30(2,3)4/h6-8,17,20H,5,9-16,18-19,21H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(3-methyl-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is sourced from PubChem (CID 140580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).