sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate

C27H30N8NaO4P — CID 178170994

IUPACsodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnn(C)c1)nn2P(=O)([O-])OC(C)(C)C)c1nc(NC2CC2)cc2nccnc12.[Na+]
InChIInChI=1S/C27H31N8O4P.Na/c1-16(24-26-21(28-10-11-29-26)13-23(32-24)31-18-6-7-18)38-19-8-9-22-20(12-19)25(17-14-30-34(5)15-17)33-35(22)40(36,37)39-27(2,3)4;/h8-16,18H,6-7H2,1-5H3,(H,31,32)(H,36,37);/q;+1/p-1/t16-;/m1./s1
InChIKeySYJBNBNLHCIOMR-PKLMIRHRSA-M
MW584.55 g/mol
LogP1.62
Rot. Bonds8

About sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate

sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate (PubChem CID 178170994) has the molecular formula C27H30N8NaO4P and a molecular weight of 584.55 g/mol. Its IUPAC name is sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate.

Molecular Properties

Compound Namesodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate
PubChem CID178170994
Molecular FormulaC27H30N8NaO4P
Molecular Weight584.55 g/mol
Exact Mass584.20
IUPAC Namesodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnn(C)c1)nn2P(=O)([O-])OC(C)(C)C)c1nc(NC2CC2)cc2nccnc12.[Na+]
InChIInChI=1S/C27H31N8O4P.Na/c1-16(24-26-21(28-10-11-29-26)13-23(32-24)31-18-6-7-18)38-19-8-9-22-20(12-19)25(17-14-30-34(5)15-17)33-35(22)40(36,37)39-27(2,3)4;/h8-16,18H,6-7H2,1-5H3,(H,31,32)(H,36,37);/q;+1/p-1/t16-;/m1./s1
InChIKeySYJBNBNLHCIOMR-PKLMIRHRSA-M
XLogP1.62
TPSA144.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate?
The IUPAC name of sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate (CID 178170994) is sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate.
What is the SMILES notation for sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate?
The canonical SMILES for sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate is C[C@@H](Oc1ccc2c(c1)c(-c1cnn(C)c1)nn2P(=O)([O-])OC(C)(C)C)c1nc(NC2CC2)cc2nccnc12.[Na+].
What is the InChIKey of sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate?
The InChIKey is SYJBNBNLHCIOMR-PKLMIRHRSA-M. The full InChI is InChI=1S/C27H31N8O4P.Na/c1-16(24-26-21(28-10-11-29-26)13-23(32-24)31-18-6-7-18)38-19-8-9-22-20(12-19)25(17-14-30-34(5)15-17)33-35(22)40(36,37)39-27(2,3)4;/h8-16,18H,6-7H2,1-5H3,(H,31,32)(H,36,37);/q;+1/p-1/t16-;/m1./s1.
What are the key properties of sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate?
sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate has a molecular weight of 584.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate is sourced from PubChem (CID 178170994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).