N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide

C26H22N4O — CID 164589475

IUPACN-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1
InChIInChI=1S/C26H22N4O/c31-26(30-25-16-23(25)18-5-2-1-3-6-18)20-7-4-8-22(15-20)29-21-11-9-19(10-12-21)24-13-14-27-17-28-24/h1-15,17,23,25,29H,16H2,(H,30,31)/t23-,25+/m0/s1
InChIKeyHIXBDVHDMQGLCT-UKILVPOCSA-N
MW406.49 g/mol
LogP5.17
Rot. Bonds6

About N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide

N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide (PubChem CID 164589475) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide
PubChem CID164589475
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC NameN-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1
InChIInChI=1S/C26H22N4O/c31-26(30-25-16-23(25)18-5-2-1-3-6-18)20-7-4-8-22(15-20)29-21-11-9-19(10-12-21)24-13-14-27-17-28-24/h1-15,17,23,25,29H,16H2,(H,30,31)/t23-,25+/m0/s1
InChIKeyHIXBDVHDMQGLCT-UKILVPOCSA-N
XLogP5.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide?
The IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide (CID 164589475) is N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide.
What is the SMILES notation for N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide?
The canonical SMILES for N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide is O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3ccncn3)cc2)c1.
What is the InChIKey of N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide?
The InChIKey is HIXBDVHDMQGLCT-UKILVPOCSA-N. The full InChI is InChI=1S/C26H22N4O/c31-26(30-25-16-23(25)18-5-2-1-3-6-18)20-7-4-8-22(15-20)29-21-11-9-19(10-12-21)24-13-14-27-17-28-24/h1-15,17,23,25,29H,16H2,(H,30,31)/t23-,25+/m0/s1.
What are the key properties of N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide?
N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide has a molecular weight of 406.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-phenylcyclopropyl]-3-(4-pyrimidin-4-ylanilino)benzamide is sourced from PubChem (CID 164589475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).