5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine

C24H29ClN5P — CID 175702880

IUPAC5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)C)c(Cl)cn3)c2)CC1
InChIInChI=1S/C24H29ClN5P/c1-30-12-9-17(10-13-30)18-8-11-26-23(14-18)29-24-15-21(19(25)16-27-24)28-20-6-4-5-7-22(20)31(2)3/h4-8,11,14-17H,9-10,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyNNVGNPYVRIRXOY-UHFFFAOYSA-N
MW453.96 g/mol
LogP5.79
Rot. Bonds6

About 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 175702880) has the molecular formula C24H29ClN5P and a molecular weight of 453.96 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine
PubChem CID175702880
Molecular FormulaC24H29ClN5P
Molecular Weight453.96 g/mol
Exact Mass453.18
IUPAC Name5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)C)c(Cl)cn3)c2)CC1
InChIInChI=1S/C24H29ClN5P/c1-30-12-9-17(10-13-30)18-8-11-26-23(14-18)29-24-15-21(19(25)16-27-24)28-20-6-4-5-7-22(20)31(2)3/h4-8,11,14-17H,9-10,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyNNVGNPYVRIRXOY-UHFFFAOYSA-N
XLogP5.79
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine (CID 175702880) is 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(c2ccnc(Nc3cc(Nc4ccccc4P(C)C)c(Cl)cn3)c2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is NNVGNPYVRIRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN5P/c1-30-12-9-17(10-13-30)18-8-11-26-23(14-18)29-24-15-21(19(25)16-27-24)28-20-6-4-5-7-22(20)31(2)3/h4-8,11,14-17H,9-10,12-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 453.96 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 175702880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).