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

C27H42N7O7P — CID 160765981

IUPAChydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate
SMILESO.O.OP.[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC4(CC3)CC4C(=O)OCO)cc2)c1C(N)=O
InChIInChI=1S/C27H35N7O4.H3OP.2H2O/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;1-2;;/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32);1H,2H2;2*1H2/b28-16+;;;
InChIKeyFUEFWTCDRQXOHB-DTFFMJGNSA-N
MW607.65 g/mol
LogP0.92
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;phosphinous acid;dihydrate

hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate (PubChem CID 160765981) has the molecular formula C27H42N7O7P and a molecular weight of 607.65 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;phosphinous acid;dihydrate.

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;phosphinous acid;dihydrate
PubChem CID160765981
Molecular FormulaC27H42N7O7P
Molecular Weight607.65 g/mol
Exact Mass607.29
IUPAC Namehydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate
SMILESO.O.OP.[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC4(CC3)CC4C(=O)OCO)cc2)c1C(N)=O
InChIInChI=1S/C27H35N7O4.H3OP.2H2O/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;1-2;;/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32);1H,2H2;2*1H2/b28-16+;;;
InChIKeyFUEFWTCDRQXOHB-DTFFMJGNSA-N
XLogP0.92
TPSA240.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 89416796
2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 142449636
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 135220523
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
CID 89418193
2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 123359759
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416769
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416797
2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
CID 144539331
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
CID 135220225
4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
CID 142449533
4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 142449585

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;phosphinous acid;dihydrate?
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;phosphinous acid;dihydrate (CID 160765981) is hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate.
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;phosphinous acid;dihydrate?
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;phosphinous acid;dihydrate is O.O.OP.[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;phosphinous acid;dihydrate?
The InChIKey is FUEFWTCDRQXOHB-DTFFMJGNSA-N. The full InChI is InChI=1S/C27H35N7O4.H3OP.2H2O/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;1-2;;/h5-8,16,20,28,35H,1-4,9-15,17H2,(H2,29,36)(H,30,31,32);1H,2H2;2*1H2/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;phosphinous acid;dihydrate?
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate has a molecular weight of 607.65 g/mol, XLogP of 0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 11 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;phosphinous acid;dihydrate is sourced from PubChem (CID 160765981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).