(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide

C28H27N7O — CID 141083082

IUPAC(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide
SMILESCNc1nccc(-c2cc3ccccc3n2[C@@H](CN(c2ccccc2)c2ccccc2)C(=O)NN)n1
InChIInChI=1S/C28H27N7O/c1-30-28-31-17-16-23(32-28)25-18-20-10-8-9-15-24(20)35(25)26(27(36)33-29)19-34(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,26H,19,29H2,1H3,(H,33,36)(H,30,31,32)/t26-/m0/s1
InChIKeyPRXLYAGUXBZGHH-SANMLTNESA-N
MW477.57 g/mol
LogP4.51
Rot. Bonds8

About (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide

(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide (PubChem CID 141083082) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide.

Molecular Properties

Compound Name(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide
PubChem CID141083082
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide
SMILESCNc1nccc(-c2cc3ccccc3n2[C@@H](CN(c2ccccc2)c2ccccc2)C(=O)NN)n1
InChIInChI=1S/C28H27N7O/c1-30-28-31-17-16-23(32-28)25-18-20-10-8-9-15-24(20)35(25)26(27(36)33-29)19-34(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,26H,19,29H2,1H3,(H,33,36)(H,30,31,32)/t26-/m0/s1
InChIKeyPRXLYAGUXBZGHH-SANMLTNESA-N
XLogP4.51
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide?
The IUPAC name of (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide (CID 141083082) is (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide.
What is the SMILES notation for (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide?
The canonical SMILES for (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide is CNc1nccc(-c2cc3ccccc3n2[C@@H](CN(c2ccccc2)c2ccccc2)C(=O)NN)n1.
What is the InChIKey of (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide?
The InChIKey is PRXLYAGUXBZGHH-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N7O/c1-30-28-31-17-16-23(32-28)25-18-20-10-8-9-15-24(20)35(25)26(27(36)33-29)19-34(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-18,26H,19,29H2,1H3,(H,33,36)(H,30,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide?
(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide has a molecular weight of 477.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide is sourced from PubChem (CID 141083082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).