N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine

C26H32N5OP — CID 167150959

IUPACN'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(-c2cc3c(Nc4ccccc4P(C)(C)=O)ccnc3[nH]2)cc1
InChIInChI=1S/C26H32N5OP/c1-30(2)16-17-31(3)20-12-10-19(11-13-20)24-18-21-22(14-15-27-26(21)29-24)28-23-8-6-7-9-25(23)33(4,5)32/h6-15,18H,16-17H2,1-5H3,(H2,27,28,29)
InChIKeyVKWOOBLXQABIJB-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.22
Rot. Bonds8

About N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 167150959) has the molecular formula C26H32N5OP and a molecular weight of 461.55 g/mol. Its IUPAC name is N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID167150959
Molecular FormulaC26H32N5OP
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC NameN'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(-c2cc3c(Nc4ccccc4P(C)(C)=O)ccnc3[nH]2)cc1
InChIInChI=1S/C26H32N5OP/c1-30(2)16-17-31(3)20-12-10-19(11-13-20)24-18-21-22(14-15-27-26(21)29-24)28-23-8-6-7-9-25(23)33(4,5)32/h6-15,18H,16-17H2,1-5H3,(H2,27,28,29)
InChIKeyVKWOOBLXQABIJB-UHFFFAOYSA-N
XLogP5.22
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 169006432
acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 164564238
2-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164820915
[4-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]-phenylmethanone
CID 164589332
N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043102
N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564134
N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043110
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564172
2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564195
[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 164564186
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 90066246

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 167150959) is N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1ccc(-c2cc3c(Nc4ccccc4P(C)(C)=O)ccnc3[nH]2)cc1.
What is the InChIKey of N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is VKWOOBLXQABIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5OP/c1-30(2)16-17-31(3)20-12-10-19(11-13-20)24-18-21-22(14-15-27-26(21)29-24)28-23-8-6-7-9-25(23)33(4,5)32/h6-15,18H,16-17H2,1-5H3,(H2,27,28,29).
What are the key properties of N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 461.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 167150959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).