N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C27H32N5P — CID 164564134

IUPACN-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCN1CCN(Cc2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1
InChIInChI=1S/C27H32N5P/c1-31-14-16-32(17-15-31)19-20-8-10-21(11-9-20)25-18-22-23(12-13-28-27(22)30-25)29-24-6-4-5-7-26(24)33(2)3/h4-13,18H,14-17,19H2,1-3H3,(H2,28,29,30)
InChIKeyNTPLFHJEISFHDT-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.09
Rot. Bonds6

About N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 164564134) has the molecular formula C27H32N5P and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID164564134
Molecular FormulaC27H32N5P
Molecular Weight457.56 g/mol
Exact Mass457.24
IUPAC NameN-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCN1CCN(Cc2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1
InChIInChI=1S/C27H32N5P/c1-31-14-16-32(17-15-31)19-20-8-10-21(11-9-20)25-18-22-23(12-13-28-27(22)30-25)29-24-6-4-5-7-26(24)33(2)3/h4-13,18H,14-17,19H2,1-3H3,(H2,28,29,30)
InChIKeyNTPLFHJEISFHDT-UHFFFAOYSA-N
XLogP5.09
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 164564186
3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine
CID 68898428
N-ethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 11223091
N-benzyl-N-(1,3-dioxol-4-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179831
2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564195
N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564172
N-[3-[2-amino-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1,3-dihydroisoindole-2-carboxamide
CID 90008340
2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
CID 59756713
N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174456325
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
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine
CID 175702880
N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69232929

Frequently Asked Questions

What is the IUPAC name of N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 164564134) is N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CN1CCN(Cc2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1.
What is the InChIKey of N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is NTPLFHJEISFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5P/c1-31-14-16-32(17-15-31)19-20-8-10-21(11-9-20)25-18-22-23(12-13-28-27(22)30-25)29-24-6-4-5-7-26(24)33(2)3/h4-13,18H,14-17,19H2,1-3H3,(H2,28,29,30).
What are the key properties of N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 457.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dimethylphosphanylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 164564134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).