tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C29H37ClN6O4 — CID 140580849

IUPACtert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3nc(Nc4ccc(N5CCOCC5)c(Cl)c4)nc4ccoc34)CC2)C1
InChIInChI=1S/C29H37ClN6O4/c1-28(2,3)40-27(37)36-12-9-29(19-36)7-10-35(11-8-29)25-24-22(6-15-39-24)32-26(33-25)31-20-4-5-23(21(30)18-20)34-13-16-38-17-14-34/h4-6,15,18H,7-14,16-17,19H2,1-3H3,(H,31,32,33)
InChIKeyUGEQMUQRHZEQRP-UHFFFAOYSA-N
MW569.11 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 140580849) has the molecular formula C29H37ClN6O4 and a molecular weight of 569.11 g/mol. Its IUPAC name is tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID140580849
Molecular FormulaC29H37ClN6O4
Molecular Weight569.11 g/mol
Exact Mass568.26
IUPAC Nametert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3nc(Nc4ccc(N5CCOCC5)c(Cl)c4)nc4ccoc34)CC2)C1
InChIInChI=1S/C29H37ClN6O4/c1-28(2,3)40-27(37)36-12-9-29(19-36)7-10-35(11-8-29)25-24-22(6-15-39-24)32-26(33-25)31-20-4-5-23(21(30)18-20)34-13-16-38-17-14-34/h4-6,15,18H,7-14,16-17,19H2,1-3H3,(H,31,32,33)
InChIKeyUGEQMUQRHZEQRP-UHFFFAOYSA-N
XLogP5.68
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 55.68
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 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 140580849) is tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(Nc4ccc(N5CCOCC5)c(Cl)c4)nc4ccoc34)CC2)C1.
What is the InChIKey of tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is UGEQMUQRHZEQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4/c1-28(2,3)40-27(37)36-12-9-29(19-36)7-10-35(11-8-29)25-24-22(6-15-39-24)32-26(33-25)31-20-4-5-23(21(30)18-20)34-13-16-38-17-14-34/h4-6,15,18H,7-14,16-17,19H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 569.11 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-(3-chloro-4-morpholin-4-ylanilino)furo[3,2-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 140580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).