hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate

C27H35N7O4 — CID 89416796

IUPAChydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC4(CC3)CC4C(=O)OCO)cc2)c1C(N)=O
InChIInChI=1S/C27H35N7O4/c28-16-21-22(23(29)36)24(32-26(31-21)34-11-3-1-2-4-12-34)30-18-5-7-19(8-6-18)33-13-9-27(10-14-33)15-20(27)25(37)38-17-35/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32)/b28-16+
InChIKeyIRXWIGPNZAGTAI-LQKURTRISA-N
MW521.62 g/mol
LogP2.80
Rot. Bonds8

About hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate

hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 89416796) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID89416796
Molecular FormulaC27H35N7O4
Molecular Weight521.62 g/mol
Exact Mass521.28
IUPAC Namehydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC4(CC3)CC4C(=O)OCO)cc2)c1C(N)=O
InChIInChI=1S/C27H35N7O4/c28-16-21-22(23(29)36)24(32-26(31-21)34-11-3-1-2-4-12-34)30-18-5-7-19(8-6-18)33-13-9-27(10-14-33)15-20(27)25(37)38-17-35/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32)/b28-16+
InChIKeyIRXWIGPNZAGTAI-LQKURTRISA-N
XLogP2.80
TPSA157.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate (CID 89416796) is hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC4(CC3)CC4C(=O)OCO)cc2)c1C(N)=O.
What is the InChIKey of hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is IRXWIGPNZAGTAI-LQKURTRISA-N. The full InChI is InChI=1S/C27H35N7O4/c28-16-21-22(23(29)36)24(32-26(31-21)34-11-3-1-2-4-12-34)30-18-5-7-19(8-6-18)33-13-9-27(10-14-33)15-20(27)25(37)38-17-35/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32)/b28-16+.
What are the key properties of hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate?
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 89416796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).