N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

C25H28N5O2P — CID 58071452

IUPACN-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILESCOc1cc(P2(=O)CCC(N)CC2)ccc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H28N5O2P/c1-16-14-28-25(30-24(16)20-15-27-21-6-4-3-5-19(20)21)29-22-8-7-18(13-23(22)32-2)33(31)11-9-17(26)10-12-33/h3-8,13-15,17,27H,9-12,26H2,1-2H3,(H,28,29,30)
InChIKeyVPCCHIABSWRMCS-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.80
Rot. Bonds5

About N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (PubChem CID 58071452) has the molecular formula C25H28N5O2P and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
PubChem CID58071452
Molecular FormulaC25H28N5O2P
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC NameN-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILESCOc1cc(P2(=O)CCC(N)CC2)ccc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H28N5O2P/c1-16-14-28-25(30-24(16)20-15-27-21-6-4-3-5-19(20)21)29-22-8-7-18(13-23(22)32-2)33(31)11-9-17(26)10-12-33/h3-8,13-15,17,27H,9-12,26H2,1-2H3,(H,28,29,30)
InChIKeyVPCCHIABSWRMCS-UHFFFAOYSA-N
XLogP4.80
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (CID 58071452) is N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is COc1cc(P2(=O)CCC(N)CC2)ccc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The InChIKey is VPCCHIABSWRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O2P/c1-16-14-28-25(30-24(16)20-15-27-21-6-4-3-5-19(20)21)29-22-8-7-18(13-23(22)32-2)33(31)11-9-17(26)10-12-33/h3-8,13-15,17,27H,9-12,26H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine has a molecular weight of 461.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 58071452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).